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Exploring the optoelectronic properties of a chromene-appended pyrimidone derivative for photovoltaic applications

  • Mohammed A. Assiri EMAIL logo
Published/Copyright: December 18, 2019
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Open Chemistry
From the journal Open Chemistry Volume 17 Issue 1

Abstract

In the present study, a chromene-appended pyrimidone derivative (PBA) has been synthesized in order to account for the relationship between chemical structure and charge transport properties. The optical properties of PBA were studied in different solvents; it displays a weak emission profile in polar protic solvents but is highly emissive in polar aprotic solvents. Quantum chemical approaches on this molecule were performed in detail to highlight the importance of and to better understand the structural and electronic effects of introducing substituted pyrimidone rings in a polyaromatic molecule to support the development of new optoelectronic and photovoltaic devices. We shed light on the frontier molecular orbital, electron injection, electronic coupling constant, light harvesting efficiency, and photophysical properties of PBA by using density functional theory and time domain density functional theory. The absorption spectra (λa) and fluorescence emission spectra (λf) were computed in different solvents (Methanol, Ethanol, Butanol, Hexane, Chloroform and DMF) at the TD-B3LYP/6-31G** and TD-PBE/6-31G** levels of theory, and it was determined that the TD-B3LYP/6-31G** level is more accurate in the reproduction of experimental λa and λf in various solvents. Furthermore, no significant effect was observed on the λa and λf by changing the solvent polarity.

Keywords: Chromene; Electronic Properties; Absorption; Emission; Solvent effect; Density functional theory

1 Introduction

Great effort has been made in the design and development of luminescent dyes, owing to their potential exploitation in materials sciences and biological applications [1, 2]. Among them, the development of dyes with tunable emissions and large Stokes shifts has received significant attention in recent years [3, 4]. Of the several fluorescent organic compounds that are known to date, molecules with a heterocyclic moiety with Sulphur or Nitrogen atoms appended to the main chromophore system have gained popularity as versatile fluorophores owing to easy chemical modifications and tunable optical properties, such as excellent fluorescence quantum yields and high absorption coefficients [5]. Hence, such compounds are extensively used to construct optoelectronic materials such as organic light emitting diodes (OLEDs) and dye sensitized solar cells (DSSCs) [6,7].

Molecular materials appended with pyrimidine or pyrimidine-like structures, including pyrimidines, have received great attention in the fabrication of photovoltaic and photorefractive materials. Their utility in this application owes to specific photophysical properties that may arise due to the decrease in the HOMO−LUMO energy band gap on incorporation of pyrimidine-like structures in the backbone of the π- conjugated moiety [8]. Further, it has been proved that nitrogen-containing heterocyclic compounds are useful either as π- conjugated linkers between donor and acceptor groups or as electron-accepting TiO2 anchoring groups into the scaffold of dyes for solar cells [9, 10].

In the present study, a chromene-appended pyrimidone derivative (PBA) has been synthesized in order to account for the relationship between chemical structure and charge transport properties. The optical properties of PBA have been studied in different solvents, and the molecule showed a weak emission profile in polar protic solvents but was highly emissive in polar aprotic solvents. The computational investigations on

this molecule have been studied in detail to highlight the importance and to better understand the structural and electronic effects of introducing substituted pyrimidone rings in small molecules and polymers in the development of new optoelectronic devices.

2 Methodology

2.1 Experimental Methodology

PBA was synthesized according to a published method [11]. Briefly, an equimolar mixture of 2-Hydroxy-1-naphthaldehyde and Barbituric acid was heated at reflux temperature for 1 h in 50 mL ethanol. After the completion of the reaction, the precipitate obtained was filtered off, and the resulting solid was recrystallized from hot ethanol to yield a bright yellow solid (Scheme 1). IR and NMR confirmed the structure of the compound. 1H-NMR (CDCl3) δ: 6.94 (1H, d), 7.24 (1H, dd), 7.31 (1H, dd), 7.48 (1H, d), 7.53 (1H, d), 7.63 (1H, dd), 7.80 (1H, s), 10.28 (1H, NH); 13C-NMR (150 MHz, d6- CDCl3) δ: 116.20, 117.2, 122.4, 123.2, 128.30, 128.7,129.33, 132.6, 142.4, 150.8, 160.2, 164.8, 168.4.74; FT-IR (KBr) (cm-1); 2900-3200, 1730.2, 1239.9, 1197.1.

2.2 Computational methodology

Previous studies showed that Density Functional Theory (DFT) is a good and reliable method to reproduce and predict various properties of interest [12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22], and, here, DFT was implemented using the Gaussian 09 package [23]. The DFT was treated according to Becke’s three parameter gradient-corrected exchange potential and the Lee-Yang-Parr gradient-corrected correlation potential (B3LYP), and all calculations were performed by using a 6-31G** basis set. The structure investigated in the present study was optimized in the ground state (S0) at the B3LYP/6-31G** level of theory. The excited state geometry was optimized by using Time dependent DFT (TDDFT) at the TD-B3LYP/6-31G** level of theory. The absorption and emission wavelengths (λa and λe) were calculated by TDDFT at the TD-B3LYP/6-31G** level of theory. Various photovoltaic parameters, i.e. electron injection (ΔGinject.), electronic coupling constant (½VRP½), and light harvesting efficiency (LHE), were computed as described [24].

Scheme 1 Schematic diagram of PBA.
Scheme 1

Schematic diagram of PBA.

3 Results and Discussion

3.1 Electronic properties

The energy levels of the frontier molecular orbitals (FMO), i.e. the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs), are noteworthy in the determination of various electrochemical, optical and photovoltaic properties. Ground and excited state energies of the FMOs (HOMO and LUMO) are displayed in Table 1. Figure 1 illustrates the charge density delocalization and localization pattern of these FMO. In the ground state, the HOMO is distributed on entire compound while LUMO is on the pyrimidone side. In the excited state, HOMO is distributed at the pyrimidone while LUMO is in the center of the compound. Clear intra-molecular charge transfer has been observed in the ground and excited states (see Figure 1). The dipole of the excited state is higher than that of the ground state, which demonstrates that PBA is more polar in the excited state than in the ground state.

Figure 1 Charge density of HOMO and LUMO at ground (bottom) and excited (top) states.
Figure 1

Charge density of HOMO and LUMO at ground (bottom) and excited (top) states.

Table 1

HOMO energies (EHOMO), LUMO energies (ELUMO), HOMO-LUMO energy gap (Egap) in (eV) and dipole moment (in Debye) for PBA computed at the B3LYP/6-31G** level of theory.

StateEHOMOELUMOEgapDipole moment
Ground-6.80-3.363.449.24
Excited-6.58-3.912.6712.64

3.2 Electron injection barrier

The hole and electron injection energies for PBA were calculated at the B3LYP/6-31G** level of theory. The electron injection energy (EIE) of was calculated by using the following equation (1).

(1)EIE=(=−ELUMO−(−W))

where W is the work function of metal and ELUMO is the LUMO energy.

Aluminum (Al) is conductive, easy to manufacture, and inexpensive, and it is easily accessible in sheets of many sizes; therefore, Al (W = -4.08 eV) has been used as an electrode in the present work. The EIE from PBA to the Al electrode was observed at 0.72 eV (=−3.36 − (−4.08)). The hole injection energy (HIE) of PBA is 2.72 eV (=−4.08 − (−6.80)) from PBA to the Al electrode, when the HOMO of the Compound and work function of Al are considered. Moreover, in previous studies, the electron affinity correlated with LUMO energy as EA=-LUMO energy. By considering this relation, it can be found that EA of PBA is 3.36, which is greater than 3, thus revealing that this compound would be more stable when it has electron transfer ability.

3.3 Optical properties

The electronic absorption and emission spectra of PBA (20 μM) have been recorded in solvents of varying different polarity and are displayed in Figures 2 and 3. PBA shows distinct broad absorption bands around 428 nm in all solvents studied except in chloroform, where the spectra are more structured. On excitation at the respective absorption maxima, PBA shows an emission band at 475 nm with emission intensity enhancement in polar aprotic solvents such as CHCl3 and DMF. It was found that the change in absorption and emission maxima in solvents with different polarities was not significant, and only the intensity and spectral shape vary. Moreover, the observed fluorescence quantum yield was significantly lower in non-polar and polar protic solvents, suggesting charge transfer character in the excited state [5]. Moreover, calculated absorption spectra (λa) and fluorescence emission spectra (λf) and oscillator strengths (f) in different solvents (Methanol, Ethanol, Butanol, Hexane, Chloroform and DMF) at the TD-B3LYP/6-31G** and TD-PBE/6-31G** levels of theory are tabulated in Table 2. It has been found that the TD-B3LYP/6-31G** level is more accurate to reproduce the experimental absorption and emission spectra in various solvents. Additionally, no significant effect has been observed at the λa and λf by changing the solvent. Thus, this level of theory has been adopted to shed light on electronic coupling constant, electron injection and light harvesting efficiency.

Figure 2 Electronic absorption spectra of PBA (20μM) in different solvents.
Figure 2

Electronic absorption spectra of PBA (20μM) in different solvents.

Figure 3 Emission spectra of PBA (20μM) in different solvents.
Figure 3

Emission spectra of PBA (20μM) in different solvents.

Table 2

The computed values for absorption spectra (λa), fluorescence spectra (λf) and oscillator strengths (f) at TD-B3LYP/6-31G** and TD-PBE/6-31G** level of PBA in different solvents.

Solventfλafλafλffλf
TD-B3LYPTD-PBETD-B3LYPTD-PBE
Methanol0.42374120.29534680.44494670.3205532
Ethanol0.43104180.30144680.45234690.3253534
Butanol0.43944180.30804680.46064700.3310536
Hexane0.44644150.00014880.43074920.2752571
Chloroform0.45014180.32334660.46324780.3184549
DMF0.44554190.31274690.46714700.3388534

3.4 Open-circuit voltage

The Open-circuit voltage (Voc) is an important photovoltaic parameter that significantly affects solar cell performance. Generally, Voc depends on the materials and some other factors, including light intensity, light-source, energy levels, device temperature, work functions of the electrodes, external fluorescence effciency, and charge-carrier recombination [25, 26]. The relationship between the electronic structure and VOC is still not clear. Previously, the relationship between Voc and the donor (D) HOMO and acceptor (A) LUMO energy gap was studied [27]. Scharber et. al. calculated the Voc by using the equation below (2). Previously, valance band (VB) and conduction band (CB) values for TiO2 were found to be –7.40 and -4.20 eV, respectively [28]. According to Liu et al. VB and CB of Si are –5.43 and -3.92 eV [29].

(2)VOC=(|EHOMOD|−|ELUMOA|)−0.3eV

By considering the acceptor CB and HOMO of PBA, the Voc value was determined to be 2.3 eV from donor to TiO2, respectively. When for considering Si as acceptor, the Voc value is 2.58 eV from HOMO of PBA to Si.

3.5 Electron coupling constants

The electron injection (ΔGinject.), electron coupling constants (|VRP|) and light harvesting efficiency (LHE) of PBA were computed at the B3LYP/6-31G** and TD-B3LYP/6-31G** levels of theory and tabulated in Table 3. The ΔGinject of Dyenitro was estimated to be -0.39 and -0.59 by considering the CB of TiO2 -4.0 and -4.20, respectively. The |VRP| of Dyenitro was estimated to be 0.195 and 0.295, respectively. From Table 3, it can be found that the ΔGinject and |VRP| of PBA are greater than the reference compound. It is expected that in PBA, the short-circuit current density

Table 3

he ΔGinject, ΔGrinject, oxidation potential, light harvesting efficiency (LHE), |VRP| of investigated dyes at B3LYP/6-31G** and TD-B3LYP/6-31G** levels of theory.

SystemPhaseΔGinject (eV)EOXdyeEOXdye*λmaxICTƒLHEΔGrinject (eV)|VRP| (eV)
(eV)(eV)(eV)
aDyenitro-0.395.963.612.351.31890.95201.0000.195
Compound1Methanol-0.216.803.793.010.42370.62300.5380.105
Ethanol-0.176.803.832.970.43100.62930.4360.085
Butanol-0.176.803.832.970.43940.63640.4360.085
hexane-0.196.803.812.990.44640.64220.4870.095
Chloroform-0.176.803.832.970.45010.64520.4360.085
DMF-0.166.803.842.960.44550.64150.4100.080

  1. ΔGrinject= relative electron injection ΔGinject(dye)/ ΔGinject(Dyenitro)

(JSC) value would be higher due to high ΔGinject and LHE.

The ΔGinject and |VRP| of PBA are compared with values from several other studies by considering CB of TiO2 -4.0 and -4.20 eV. The triphenylamine (TPA) TC4_ system3 unveiled ΔGinject and |VRP| -2.0 and 1.0 eV at the TD-BHandHLYP/6-311+G**//B3LYP/6-31G** level while values for 3b_TPA were -2.49 and 1.24 eV at the TD-CAM-B3LYP/6-31G**//B3LYP/6-31G** level, respectively. The azo dye (4b) exhibited ΔGinject and |VRP| -1.19 and 0.53 eV at the TD-B3LYP/6-31G*//B3LYP/6-31G* level, respectively. The hydrazone dye (system5) displayed ΔGinject and |VRP| -0.61 and 0.305 eV at TD-B3LYP/6-31G*//B3LYP/6-31G* level, respectively. The TPA (2TPA-R) exposed ΔGinject -2.46 and 1.23 eV for first and second excited states, respectively. Also, ΔGinject and |VRP| were assessed by considering CB of TiO2 -4.2 eV. The TPA TC4_system3 showed ΔGinject and |VRP| -2.2 and 1.1 eV, 3b_TPA -2.69 and 1.345 eV, azo dye (4b) -1.39 and 0.695 eV, hydrazone dye (system5) -0.81 and 0.405 eV and TPA (2TPA-R) -2.66 and 1.33 eV, respectively [31]. In this work, the ΔGinject and |VRP| of PBA are smaller than the above mentioned reference compounds but reasonable values are enlightening that this compound might be good solar cell material.

4 Conclusions

In conclusion, a chromene-appended pyrimidone derivative (PBA) has been synthesized, and its optical properties have been studied in detail in different solvents. The observed shift in the absorption and emission spectra were found to be not significant, but the emission profile showed high emission intensity in polar aprotic solvents and low fluorescence quantum yield in non polar and polar aprotic solvents. An intra-molecular charge transfer was observed from occupied to unoccupied molecular orbitals. No significant effect of solvent polarity on the absorption wavelengths was observed at the TD-B3LYP/6-31G** and TD-PBE/6-31G** levels of theory as well. The TD-B3LYP/6-31G** theory was found better to reproduce the experimental absorption and emission spectra. Moreover, LUMO energy, electron injection, LHE, ΔGinject and |VRP| of PBA showed that it would be good electron transfer material to be used in photovoltaic and optoelectronic devices.

Acknowledgement

Author would like to acknowledge the support of Deanship of Scientific Research King Khalid University under the Research Group Project R.G.P.2/60/40.

  1. Author Contributions: M. Assiri conceived and designed the experiments and computations; wrote the paper.

  2. Conflict of Interest: The authors declare no conflict of interest.

  3. Ethical approval: The conducted research is not related to either human or animal use.

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Received: 2018-09-10
Accepted: 2019-02-08
Published Online: 2019-12-18

© 2019 Mohammed A. Assiri, published by De Gruyter

This work is licensed under the Creative Commons Attribution 4.0 Public License.

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  33. Chiral and Achiral Enantiomeric Separation of (±)-Alprenolol
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  38. miRNA-199a-5p functions as a tumor suppressor in prolactinomas
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  40. Influence of sub-inhibitory concentration of selected plant essential oils on the physical and biochemical properties of Pseudomonas orientalis
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  45. A preliminary assessment of potential ecological risk and soil contamination by heavy metals around a cement factory, western Saudi Arabia
  46. Anti- inflammatory effect of Prunus tomentosa Thunb total flavones in LPS-induced RAW264.7 cells
  47. Collaborative Influence of Elevated CO2 Concentration and High Temperature on Potato Biomass Accumulation and Characteristics
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  49. Characteristics of liposomes derived from egg yolk
  50. Preparation of ternary ZnO/Ag/cellulose and its enhanced photocatalytic degradation property on phenol and benzene in VOCs
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  53. Comparative study on the antioxidant activities of ten common flower teas from China
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  56. Phytochemical analysis, Antioxidant and Antiprotoscolices potential of ethanol extracts of selected plants species against Echinococcus granulosus: In-vitro study
  57. Silver nanoparticles enhanced fluorescence for sensitive determination of fluoroquinolones in water solutions
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  60. Miscibility studies of polystyrene/polyvinyl chloride blend in presence of organoclay
  61. Antibacterial Activities of Transition Metal complexes of Mesocyclic Amidine 1,4-diazacycloheptane (DACH)
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  65. Phenolic compounds and biological activities of rye (Secale cereale L.) grains
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  67. Optimizing Suitable Conditions for the Removal of Ammonium Nitrogen by a Microbe Isolated from Chicken Manure
  68. Anti-inflammatory, antipyretic, analgesic, and antioxidant activities of Haloxylon salicornicum aqueous fraction
  69. The anti-corrosion behaviour of Satureja montana L. extract on iron in NaCl solution
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  71. A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera -zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction
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  73. Occurrence of Aflatoxin M1 in Milk-based Mithae samples from Pakistan
  74. Kinetics of Iron Removal From Ti-Extraction Blast Furnace Slag by Chlorination Calcination
  75. Increasing the activity of DNAzyme based on the telomeric sequence: 2’-OMe-RNA and LNA modifications
  76. Exploring the optoelectronic properties of a chromene-appended pyrimidone derivative for photovoltaic applications
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  78. Cyclodextrin potentiometric sensors based on selective recognition sites for procainamide: Comparative and theoretical study
  79. Greener synthesis of dimethyl carbonate from carbon dioxide and methanol using a tunable ionic liquid catalyst
  80. Nonisothermal Cold Crystallization Kinetics of Poly(lactic acid)/Bacterial Poly(hydroxyoctanoate) (PHO)/Talc
  81. Enhanced adsorption of sulfonamide antibiotics in water by modified biochar derived from bagasse
  82. Study on the Mechanism of Shugan Xiaozhi Fang on Cells with Non-alcoholic Fatty Liver Disease
  83. Comparative Effects of Salt and Alkali Stress on Antioxidant System in Cotton (Gossypium Hirsutum L.) Leaves
  84. Optimization of chromatographic systems for analysis of selected psychotropic drugs and their metabolites in serum and saliva by HPLC in order to monitor therapeutic drugs
  85. Electrocatalytic Properties of Ni-Doped BaFe12O19 for Oxygen Evolution in Alkaline Solution
  86. Study on the removal of high contents of ammonium from piggery wastewater by clinoptilolite and the corresponding mechanisms
  87. Phytochemistry and toxicological assessment of Bryonia dioica roots used in north-African alternative medicine
  88. The essential oil composition of selected Hemerocallis cultivars and their biological activity
  89. Mechanical Properties of Carbon Fiber Reinforced Nanocrystalline Nickel Composite Electroforming Deposit
  90. Anti-c-myc efficacy block EGFL7 induced prolactinoma tumorigenesis
  91. Topical Issue on Applications of Mathematics in Chemistry
  92. Zagreb Connection Number Index of Nanotubes and Regular Hexagonal Lattice
  93. The Sanskruti index of trees and unicyclic graphs
  94. Valency-based molecular descriptors of Bakelite network BNmn
  95. Computing Topological Indices for Para-Line Graphs of Anthracene
  96. Zagreb Polynomials and redefined Zagreb indices of Dendrimers and Polyomino Chains
  97. Topological Descriptor of 2-Dimensional Silicon Carbons and Their Applications
  98. Topological invariants for the line graphs of some classes of graphs
  99. Words for maximal Subgroups of Fi24‘
  100. Generators of Maximal Subgroups of Harada-Norton and some Linear Groups
  101. Special Issue on POKOCHA 2018
  102. Influence of Production Parameters on the Content of Polyphenolic Compounds in Extruded Porridge Enriched with Chokeberry Fruit (Aronia melanocarpa (Michx.) Elliott)
  103. Effects of Supercritical Carbon Dioxide Extraction (SC-CO2) on the content of tiliroside in the extracts from Tilia L. flowers
  104. Impact of xanthan gum addition on phenolic acids composition and selected properties of new gluten-free maize-field bean pasta
  105. Impact of storage temperature and time on Moldavian dragonhead oil – spectroscopic and chemometric analysis
  106. The effect of selected substances on the stability of standard solutions in voltammetric analysis of ascorbic acid in fruit juices
  107. Determination of the content of Pb, Cd, Cu, Zn in dairy products from various regions of Poland
  108. Special Issue on IC3PE 2018 Conference
  109. The Photocatalytic Activity of Zns-TiO2 on a Carbon Fiber Prepared by Chemical Bath Deposition
  110. N-octyl chitosan derivatives as amphiphilic carrier agents for herbicide formulations
  111. Kinetics and Mechanistic Study of Hydrolysis of Adenosine Monophosphate Disodium Salt (AMPNa2) in Acidic and Alkaline Media
  112. Antimalarial Activity of Andrographis Paniculata Ness‘s N-hexane Extract and Its Major Compounds
  113. Special Issue on ABB2018 Conference
  114. Special Issue on ICCESEN 2017
  115. Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
  116. Determination of Gamma Rays Efficiency Against Rhizoctonia solani in Potatoes
  117. Studies On Compatibilization Of Recycled Polyethylene/Thermoplastic Starch Blends By Using Different Compatibilizer
  118. Liquid−Liquid Extraction of Linalool from Methyl Eugenol with 1-Ethyl-3-methylimidazolium Hydrogen Sulfate [EMIM][HSO4] Ionic Liquid
  119. Synthesis of Graphene Oxide Through Ultrasonic Assisted Electrochemical Exfoliation
  120. Special Issue on ISCMP 2018
  121. Synthesis and antiproliferative evaluation of some 1,4-naphthoquinone derivatives against human cervical cancer cells
  122. The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study
  123. Electrochemical modification of platinum and glassy carbon surfaces with pyridine layers and their use as complexing agents for copper (II) ions
  124. Effect of Electrospinning Process on Total Antioxidant Activity of Electrospun Nanofibers Containing Grape Seed Extract
  125. Effect Of Thermal Treatment Of Trepel At Temperature Range 800-1200˚C
  126. Topical Issue on Agriculture
  127. The effect of Cladophora glomerata exudates on the amino acid composition of Cladophora fracta and Rhizoclonium sp.
  128. Influence of the Static Magnetic Field and Algal Extract on the Germination of Soybean Seeds
  129. The use of UV-induced fluorescence for the assessment of homogeneity of granular mixtures
  130. The use of microorganisms as bio-fertilizers in the cultivation of white lupine
  131. Lyophilized apples on flax oil and ethyl esters of flax oil - stability and antioxidant evaluation
  132. Production of phosphorus biofertilizer based on the renewable materials in large laboratory scale
  133. Human health risk assessment of potential toxic elements in paddy soil and rice (Oryza sativa) from Ugbawka fields, Enugu, Nigeria
  134. Recovery of phosphates(V) from wastewaters of different chemical composition
  135. Special Issue on the 4th Green Chemistry 2018
  136. Dead zone for hydrogenation of propylene reaction carried out on commercial catalyst pellets
  137. Improved thermally stable oligoetherols from 6-aminouracil, ethylene carbonate and boric acid
  138. The role of a chemical loop in removal of hazardous contaminants from coke oven wastewater during its treatment
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  140. Special Issue on Chemistry Today for Tomorrow 2019
  141. Applying Discriminant and Cluster Analyses to Separate Allergenic from Non-allergenic Proteins
  142. Chemometric Expertise Of Clinical Monitoring Data Of Prolactinoma Patients
  143. Chemomertic Risk Assessment of Soil Pollution
  144. New composite sorbent for speciation analysis of soluble chromium in textiles
  145. Photocatalytic activity of NiFe2O4 and Zn0.5Ni0.5Fe2O4 modified by Eu(III) and Tb(III) for decomposition of Malachite Green
  146. Photophysical and antibacterial activity of light-activated quaternary eosin Y
  147. Spectral properties and biological activity of La(III) and Nd(III) Monensinates
  148. Special Issue on Monitoring, Risk Assessment and Sustainable Management for the Exposure to Environmental Toxins
  149. Soil organic carbon mineralization in relation to microbial dynamics in subtropical red soils dominated by differently sized aggregates
  150. A potential reusable fluorescent aptasensor based on magnetic nanoparticles for ochratoxin A analysis
  151. Special Issue on 13th JCC 2018
  152. Fluorescence study of 5-nitroisatin Schiff base immobilized on SBA-15 for sensing Fe3+
  153. Thermal and Morphology Properties of Cellulose Nanofiber from TEMPO-oxidized Lower part of Empty Fruit Bunches (LEFB)
  154. Encapsulation of Vitamin C in Sesame Liposomes: Computational and Experimental Studies
  155. A comparative study of the utilization of synthetic foaming agent and aluminum powder as pore-forming agents in lightweight geopolymer synthesis
  156. Synthesis of high surface area mesoporous silica SBA-15 by adjusting hydrothermal treatment time and the amount of polyvinyl alcohol
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  159. Synthesis And Characterization Of CoMo/Mordenite Catalyst For Hydrotreatment Of Lignin Compound Models
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  161. The Study of the Optical Properties of C60 Fullerene in Different Organic Solvents
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  163. Topical Issue on Environmental Chemistry
  164. Ionic liquids modified cobalt/ZSM-5 as a highly efficient catalyst for enhancing the selectivity towards KA oil in the aerobic oxidation of cyclohexane
  165. Application of Thermal Resistant Gemini Surfactants in Highly Thixotropic Water-in-oil Drilling Fluid System
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  170. Design of SiO2/TiO2 that Synergistically Increases The Hydrophobicity of Methyltrimethoxysilane Coated Glass
  171. Antidiabetes and Antioxidant agents from Clausena excavata root as medicinal plant of Myanmar
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  173. Special Issue on Applied Biochemistry and Biotechnology 2019
  174. Adsorption of copper ions on Magnolia officinalis residues after solid-phase fermentation with Phanerochaete chrysosporium
  175. Erratum
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https://doi.org/10.1515/chem-2019-0119
Keywords for this article
Chromene; Electronic Properties; Absorption; Emission; Solvent effect; Density functional theory
Creative Commons
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Articles in the same Issue

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  43. Synthesis, characterization (IR, 1H, 13C & 31P NMR), fungicidal, herbicidal and molecular docking evaluation of steroid phosphorus compounds
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  45. A preliminary assessment of potential ecological risk and soil contamination by heavy metals around a cement factory, western Saudi Arabia
  46. Anti- inflammatory effect of Prunus tomentosa Thunb total flavones in LPS-induced RAW264.7 cells
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  57. Silver nanoparticles enhanced fluorescence for sensitive determination of fluoroquinolones in water solutions
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  75. Increasing the activity of DNAzyme based on the telomeric sequence: 2’-OMe-RNA and LNA modifications
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  83. Comparative Effects of Salt and Alkali Stress on Antioxidant System in Cotton (Gossypium Hirsutum L.) Leaves
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  104. Impact of xanthan gum addition on phenolic acids composition and selected properties of new gluten-free maize-field bean pasta
  105. Impact of storage temperature and time on Moldavian dragonhead oil – spectroscopic and chemometric analysis
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  108. Special Issue on IC3PE 2018 Conference
  109. The Photocatalytic Activity of Zns-TiO2 on a Carbon Fiber Prepared by Chemical Bath Deposition
  110. N-octyl chitosan derivatives as amphiphilic carrier agents for herbicide formulations
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  113. Special Issue on ABB2018 Conference
  114. Special Issue on ICCESEN 2017
  115. Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
  116. Determination of Gamma Rays Efficiency Against Rhizoctonia solani in Potatoes
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  120. Special Issue on ISCMP 2018
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  122. The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study
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  124. Effect of Electrospinning Process on Total Antioxidant Activity of Electrospun Nanofibers Containing Grape Seed Extract
  125. Effect Of Thermal Treatment Of Trepel At Temperature Range 800-1200˚C
  126. Topical Issue on Agriculture
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  128. Influence of the Static Magnetic Field and Algal Extract on the Germination of Soybean Seeds
  129. The use of UV-induced fluorescence for the assessment of homogeneity of granular mixtures
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  132. Production of phosphorus biofertilizer based on the renewable materials in large laboratory scale
  133. Human health risk assessment of potential toxic elements in paddy soil and rice (Oryza sativa) from Ugbawka fields, Enugu, Nigeria
  134. Recovery of phosphates(V) from wastewaters of different chemical composition
  135. Special Issue on the 4th Green Chemistry 2018
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  138. The role of a chemical loop in removal of hazardous contaminants from coke oven wastewater during its treatment
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  140. Special Issue on Chemistry Today for Tomorrow 2019
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  143. Chemomertic Risk Assessment of Soil Pollution
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  145. Photocatalytic activity of NiFe2O4 and Zn0.5Ni0.5Fe2O4 modified by Eu(III) and Tb(III) for decomposition of Malachite Green
  146. Photophysical and antibacterial activity of light-activated quaternary eosin Y
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  148. Special Issue on Monitoring, Risk Assessment and Sustainable Management for the Exposure to Environmental Toxins
  149. Soil organic carbon mineralization in relation to microbial dynamics in subtropical red soils dominated by differently sized aggregates
  150. A potential reusable fluorescent aptasensor based on magnetic nanoparticles for ochratoxin A analysis
  151. Special Issue on 13th JCC 2018
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  153. Thermal and Morphology Properties of Cellulose Nanofiber from TEMPO-oxidized Lower part of Empty Fruit Bunches (LEFB)
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