16 A systematic DFT study of arsenic doped iron cluster AsFen (n = 1–4)
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Prabhat Ranjan
Abstract
The research on metallic clusters in relevance to its far-reaching involvement in the high technology sector, solid-state physics and catalysis is an interesting and significant field of study. In this report, the investigation of arsenic doped iron cluster, AsFen (n = 1-4) aided by conceptual density functional theory (CDFT) method has been performed. CDFT based global descriptors-mainly HOMO-LUMO energy gap and other parameters of these clusters are worked out. Obtained data shows that band energy gap varies in the magnitude of 1.451-3.138 eV. Uppermost magnitude of HOMO-LUMO energy gap i.e. 3.138 eV is observed for AsFe while AsFe4 show the smallest energy gap. It is noted that band gap of these systems decreases with increase in the cluster size, ‘n’. Direct association concerning both parameters HOMO-LUMO energy gap and molecular hardness of AsFen clusters have been found. It indicates that among the studied compound AsFe is the most stable system whereas AsFe4 is the least stable. Dipole moment of the clusters is observed in the variation of 2.303 Debye to 3.853 Debye, signifying that the bond within the clusters is ionic in nature. The computed bond length between Fe-Fe in AsFen is in agreement with the experimental data.
Abstract
The research on metallic clusters in relevance to its far-reaching involvement in the high technology sector, solid-state physics and catalysis is an interesting and significant field of study. In this report, the investigation of arsenic doped iron cluster, AsFen (n = 1-4) aided by conceptual density functional theory (CDFT) method has been performed. CDFT based global descriptors-mainly HOMO-LUMO energy gap and other parameters of these clusters are worked out. Obtained data shows that band energy gap varies in the magnitude of 1.451-3.138 eV. Uppermost magnitude of HOMO-LUMO energy gap i.e. 3.138 eV is observed for AsFe while AsFe4 show the smallest energy gap. It is noted that band gap of these systems decreases with increase in the cluster size, ‘n’. Direct association concerning both parameters HOMO-LUMO energy gap and molecular hardness of AsFen clusters have been found. It indicates that among the studied compound AsFe is the most stable system whereas AsFe4 is the least stable. Dipole moment of the clusters is observed in the variation of 2.303 Debye to 3.853 Debye, signifying that the bond within the clusters is ionic in nature. The computed bond length between Fe-Fe in AsFen is in agreement with the experimental data.
Kapitel in diesem Buch
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2022). V
- Contents VII
- List of contributing authors XIX
- 1 Dipeptidyl peptidase IV: a multifunctional enzyme with implications in several pathologies including cancer 1
- 2 A mini review on the prospects of Fagara zanthoxyloides extract based composites: a remedy for COVID-19 and associated replica? 57
- 3 Triterpenoids of antibacterial extracts from the leaves of Bersama abyssinica Fresen (Francoaceae) 75
- 4 Physicochemical assessment and insilico studies on the interaction of 5-HT2c receptor with herbal medication bioactive compounds used in the treatment of premature ejaculation 87
- 5 Xanthoangelol, geranilated chalcone compound, isolation from pudau leaves (Artocarpus kemando Miq.) as antibacterial and anticancer 121
- 6 Exploration of bioactive compounds from Mangifera indica (Mango) as probable inhibitors of thymidylate synthase and nuclear factor kappa-B (NF-Κb) in colorectal cancer management 137
- 7 Identification of potential inhibitors of thymidylate synthase (TS) (PDB ID: 6QXH) and nuclear factor kappa-B (NF–κB) (PDB ID: 1A3Q) from Capsicum annuum (bell pepper) towards the development of new therapeutic drugs against colorectal cancer (CRC) 165
- 8 Synthesis, characterization and in vitro activity study of some organotin(IV) carboxylates against leukemia cancer cell, L-1210 199
- 9 Phytochemicals from Annona muricata (Sour Sop) as potential inhibitors of SARS-CoV-2 main protease (Mpro) and spike receptor protein: a structure-based drug design studies and chemoinformatics analyses 207
- 10 Identification of novel inhibitors of P13K/AKT pathways: an integrated in-silico study towards the development of a new therapeutic agent against ovarian cancer 231
- 11 Immobilization of α-amylase from Aspergillus fumigatus using adsorption method onto zeolite 261
- 12 Phytochemical components and GC–MS analysis of Petiveria alliaceae L. fractions and volatile oils 273
- 13 Characterization of crude saponins from stem bark extract of Parinari curatellifolia and evaluation of its antioxidant and antibacterial activities 287
- 14 Physicochemical and free radical scavenging activity of Adansonia digitata seed oil 307
- 15 Photoprotection strategies with antioxidant extracts: a new vision 321
- 16 A systematic DFT study of arsenic doped iron cluster AsFen (n = 1–4) 335
- 17 Effect of case-based learning, team-based learning and regular teaching methods on secondary school students’ self-concept in chemistry in Maara sub-county, Tharaka Nithi county, Kenya 345
- 18 Random and block architectures of N-arylitaconimide monomers with methyl methacrylate 359
- 19 Evaluation of phytochemicals and amino acid profiles of four vegetables grown on a glyphosate contaminated soil in Southwestern Nigeria 399
- Index 411
Kapitel in diesem Buch
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2022). V
- Contents VII
- List of contributing authors XIX
- 1 Dipeptidyl peptidase IV: a multifunctional enzyme with implications in several pathologies including cancer 1
- 2 A mini review on the prospects of Fagara zanthoxyloides extract based composites: a remedy for COVID-19 and associated replica? 57
- 3 Triterpenoids of antibacterial extracts from the leaves of Bersama abyssinica Fresen (Francoaceae) 75
- 4 Physicochemical assessment and insilico studies on the interaction of 5-HT2c receptor with herbal medication bioactive compounds used in the treatment of premature ejaculation 87
- 5 Xanthoangelol, geranilated chalcone compound, isolation from pudau leaves (Artocarpus kemando Miq.) as antibacterial and anticancer 121
- 6 Exploration of bioactive compounds from Mangifera indica (Mango) as probable inhibitors of thymidylate synthase and nuclear factor kappa-B (NF-Κb) in colorectal cancer management 137
- 7 Identification of potential inhibitors of thymidylate synthase (TS) (PDB ID: 6QXH) and nuclear factor kappa-B (NF–κB) (PDB ID: 1A3Q) from Capsicum annuum (bell pepper) towards the development of new therapeutic drugs against colorectal cancer (CRC) 165
- 8 Synthesis, characterization and in vitro activity study of some organotin(IV) carboxylates against leukemia cancer cell, L-1210 199
- 9 Phytochemicals from Annona muricata (Sour Sop) as potential inhibitors of SARS-CoV-2 main protease (Mpro) and spike receptor protein: a structure-based drug design studies and chemoinformatics analyses 207
- 10 Identification of novel inhibitors of P13K/AKT pathways: an integrated in-silico study towards the development of a new therapeutic agent against ovarian cancer 231
- 11 Immobilization of α-amylase from Aspergillus fumigatus using adsorption method onto zeolite 261
- 12 Phytochemical components and GC–MS analysis of Petiveria alliaceae L. fractions and volatile oils 273
- 13 Characterization of crude saponins from stem bark extract of Parinari curatellifolia and evaluation of its antioxidant and antibacterial activities 287
- 14 Physicochemical and free radical scavenging activity of Adansonia digitata seed oil 307
- 15 Photoprotection strategies with antioxidant extracts: a new vision 321
- 16 A systematic DFT study of arsenic doped iron cluster AsFen (n = 1–4) 335
- 17 Effect of case-based learning, team-based learning and regular teaching methods on secondary school students’ self-concept in chemistry in Maara sub-county, Tharaka Nithi county, Kenya 345
- 18 Random and block architectures of N-arylitaconimide monomers with methyl methacrylate 359
- 19 Evaluation of phytochemicals and amino acid profiles of four vegetables grown on a glyphosate contaminated soil in Southwestern Nigeria 399
- Index 411
