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Investigation of nonlinear optical responses of organic derivative of imidazole: imidazole-2-carboxaldehyde

  • Shradha Lakhera , Meenakshi Rana and Kamal Devlal EMAIL logo
Published/Copyright: May 23, 2023
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 114 Issue 7-8

Abstract

In the present work, we explored the nonlinear optical properties of imidazole-2-carboxaldehyde, which is an aromatic derivative of imidazole. Optimization has been performed for imidazole-2-carboxaldehyde using density functional theory with a B3LYP/6-311G basis set. To check the possible charge transfer, Mulliken charge analysis and molecular electrostatic potential analysis was performed. The chemical reactivity of the probe molecule was investigated by calculating different frontier molecular orbital parameters such that energy gap, ionization potential, electron affinity, chemical potential, electronegativity, softness, and hardness. Raman, Fourier transform infrared, and nuclear magnetic resonance analysis was also performed to study vibrational properties and UV–vis was performed to study the electronic properties of the compound. A high value of dipole moment (μ total), polarizability (α), first-order hyperpolarizability (β), and Raman activity validates the NLO behavior of the compound. Thus, the performed computational study validates a strong candidature of imidazole-2-carboxaldehyde to be used as a non-linear optically active material in the future.

Keywords: Density functional theory; Imidazole; Molecular electrostatic potential; Mulliken charges
Corresponding author: Kamal Devlal, Department of Physics, School of Sciences, Uttarakhand Open University, Haldwani, 263139, Uttarakhand, India, E-mail:

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-11-16
Accepted: 2022-11-16
Published Online: 2023-05-23
Published in Print: 2023-07-28

© 2023 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/ijmr-2021-8649
Keywords for this article
Density functional theory; Imidazole; Molecular electrostatic potential; Mulliken charges

Articles in the same Issue

  1. Frontmatter
  2. Editorial
  3. International conference on energy and advanced materials
  4. Review
  5. Analysis of different printing technologies for metallization of crystalline silicon solar cells
  6. Original Papers
  7. DFT investigation of nonlinear optical response of organic compound: acetylsalicylic acid
  8. Experimental (FT‐Raman, FT‐IR and NMR) and theoretical (DFT) calculations, thermodynamic parameters, molecular docking and NLO (non-linear optical) properties of N‐(2,6‐dimethylphenyl)‐1‐piperazineacetamide
  9. Investigation of nonlinear optical responses of organic derivative of imidazole: imidazole-2-carboxaldehyde
  10. Mach–Zehnder interferometric analysis of planar polymer waveguide having an adlayer of WS2 for biosensing applications
  11. Linear mode conversion of terahertz radiation into terahertz surface plasmon wave over a graphene-free space interface
  12. Generation of second harmonic terahertz surface plasmon wave over a rippled graphene surface
  13. Investigation on structural, magnetic and optical properties of Sm–Co Co-substituted BiFeO3 samples
  14. Synthesis and optical characterization of Sr and Ti doped BiFeO3 multiferroics
  15. A comparative study on structural, magnetic and optical properties of rare earth ions substituted Bi1−xR x FeO3 (R: Ce3+, Sm3+ and Dy3+) nanoparticles
  16. Thermal, structural and optical properties of Pb1−xLa x TiO3 prepared using modified sol–gel route
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  24. Structural, electronic, and thermal studies of Poly(ethylene oxide) based solid-state polymer electrolyte
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