Density functional theory studies on molecular structure, vibrational spectra, AIM, HOMO-LUMO, electronic properties, and NBO analysis of benzoic acid monomer and dimer

Authors

  • Tan Trung Truong*
  • Phuong Dong Nguyen
  • Thi Ngan Nguyen
  • Thi Thu Thuy Le
  • Ngoc Huong Nguyen

Keywords:

atom-in-molecule, benzoic acid, highest occupied molecular orbital-lowest unoccupied molecular orbital analysis, molecular electrostatic potential, natural bond orbital

Abstract

In this study, the molecular structure, vibrational frequencies, and atom-in-molecule (AIM) analysis of the benzoic acid monomer and dimer were investigated. Geometry optimization and vibrational frequency calculations for the monomer and dimer were carried out at the density functional theory (DFT) level with the 6-311++G(2d,p) basis set. UV-Vis spectroscopy and electronic properties (i.e., excitation energies, oscillator strengths) were calculated by time-dependent DFT (TD-DFT) in different solvents. The calculated absorption values mainly represented excitation from HOMO-1 (H-1) " LUMO and HOMO " LUMO+2 (L+2). The structure-activity relationship was interpreted by its molecular electrostatic potential (MEP) surface, which is very useful to the research of molecular structures and their physiochemical-property relationships. The highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy was analysed. The HOMO-LUMO energy gap and other related molecular properties were also calculated. In addition, natural bond orbital (NBO) analysis was carried out to investigate the various intra-intermolecular interactions in the molecular system.

DOI:

https://doi.org/10.31276/VJSTE.65(2).03-09

Classification number

2.1, 2.2

Author Biographies

Tan Trung Truong

Dong Nai Technology University, 5 Nguyen Khuyen Street, Trang Dai Ward, Bien Hoa City, Dong Nai Province, Vietnam

Phuong Dong Nguyen

Department of Chemistry, Soongsil University, 369 Sangdo-ro, Dongjak-gu, Seoul, Korea

Thi Ngan Nguyen

Dong Nai Technology University, 5 Nguyen Khuyen Street, Trang Dai Ward, Bien Hoa City, Dong Nai Province, Vietnam

Thi Thu Thuy Le

Dong Nai Technology University, 5 Nguyen Khuyen Street, Trang Dai Ward, Bien Hoa City, Dong Nai Province, Vietnam

Ngoc Huong Nguyen

Dong Nai Technology University, 5 Nguyen Khuyen Street, Trang Dai Ward, Bien Hoa City, Dong Nai Province, Vietnam

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Published

2023-06-15

Received 14 January 2022 ; accepted 29 March 2022

How to Cite

Tan Trung Truong, Phuong Dong Nguyen, Thi Ngan Nguyen, Thi Thu Thuy Le, & Ngoc Huong Nguyen. (2023). Density functional theory studies on molecular structure, vibrational spectra, AIM, HOMO-LUMO, electronic properties, and NBO analysis of benzoic acid monomer and dimer. Vietnam Journal of Science, Technology and Engineering, 65(2), 3-9. https://doi.org/10.31276/VJSTE.65(2).03-09

Issue

Section

Physical Sciences