Structure, Vibrational Analysis and Chemical Reactivity Descriptors of 4-Bromo-3-(Methoxymethoxy) Benzoic Acid: A DFT Study

Authors

  • S. Yadav Department of Physics, University of Lucknow, Lucknow-226007, India
  • A. Khare Department of Physics, University of Lucknow, Lucknow-226007, India
  • K. K. Yadav Department of Physics, University of Lucknow, Lucknow-226007, India
  • P. C. Maurya Department of Physics, University of Lucknow, Lucknow-226007, India
  • A. K. Singh Department of Chemistry, University of Lucknow, Lucknow-226007, India
  • A. Kumar Department of Physics, University of Lucknow, Lucknow-226007, India

DOI:

https://doi.org/10.3329/jsr.v14i1.53339

Abstract

In this study, the structure and various molecular parameters of 4-bromo-3-(methoxymethoxy) benzoic acid are determined at the B3LYP/6-311++G(d,p) level of theory. Present study provides comparision and discussion of calculated and experimental optimized parameters. The values of descriptors such as ionization energy, hardness, electrophilicity, condensed Fukui function and energy were determined to predict the reactivity of 4-bromo-3-(methoxymethoxy) benzoic acid. The influence of the solvent on reactivity parameters has been studied  adopting the PCM model. The analysis shows that solvation alters the values of reactivity descriptors. A vibrational assessment of the molecule has also been performed. To gain a better understanding of the properties of the title molecule, parameters such as the molecular electrostatic potential surface and the HOMO-LUMO band gap have been computed. The dipole moment, polarizability and hyperpolarizability were also estimated to probe into non-linear optical properties of the chemical.

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Published

2022-01-01

How to Cite

Yadav, S., Khare, A., Yadav, K. K., Maurya, P. C., Singh, A. K., & Kumar, A. (2022). Structure, Vibrational Analysis and Chemical Reactivity Descriptors of 4-Bromo-3-(Methoxymethoxy) Benzoic Acid: A DFT Study. Journal of Scientific Research, 14(1), 79–89. https://doi.org/10.3329/jsr.v14i1.53339

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Section

Section A: Physical and Mathematical Sciences