Vibrational spectroscopy and density functional theory study of 5-amino-2-mercaptobenzimidazole

DOI

10.2991/mseee-18.2018.34How to use a DOI?

Keywords

Vibrational spectroscopy; FT-IR Raman spectra; density functional theory (DFT); 5-amino-2-mercaptobenzimidazole (5A2MBI).

Abstract

The geometrical structure of 5-amino-2-mercaptobenzimidazole (5A2MBI) was done and the corresponding structural parameters were calculated on the basis of the calculation by using B3LYP/6-311G (d, p) level, The FT-IR and Raman spectra of 5A2MBI were recorded in the solid phase, the results are compared with the theoretical spectrum calculated by using B3LYP/6-311G (d, p) level, our calculated results are in good agreement with the experimental values. The assignments of the vibrational spectra on 5A2MBI are well resolved and accurately assigned on the basis of the results of the potential energy distribution (PED) which was carried out by the VEDA 4 program. Besides, The Frontier molecular orbitals, UV-Vis spectrum were investigated using theoretical calculations.

Copyright

© 2018, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Yufeng Chen
PY  - 2018/08
DA  - 2018/08
TI  - Vibrational spectroscopy and density functional theory study of 5-amino-2-mercaptobenzimidazole
BT  - Proceedings of the 2nd International Conference on Material Science, Energy and Environmental Engineering (MSEEE 2018)
PB  - Atlantis Press
SP  - 194
EP  - 200
SN  - 2352-5401
UR  - https://doi.org/10.2991/mseee-18.2018.34
DO  - 10.2991/mseee-18.2018.34
ID  - Chen2018/08
ER  -