Study on molecular structure, spectroscopic behavior, NBO, and NLO analysis of 3-methylbezothiazole-2-thione

Satish Chand; Fatmah A M Al-Omary; Ali A El-Emam; Vikas K Shukla; Onkar Prasad; Leena Sinha

doi:10.1016/j.saa.2015.03.068

Study on molecular structure, spectroscopic behavior, NBO, and NLO analysis of 3-methylbezothiazole-2-thione

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jul 5:146:129-41. doi: 10.1016/j.saa.2015.03.068. Epub 2015 Mar 11.

Authors

Satish Chand¹, Fatmah A M Al-Omary², Ali A El-Emam², Vikas K Shukla¹, Onkar Prasad¹, Leena Sinha³

Affiliations

¹ Department of Physics, University of Lucknow, 226007 Lucknow, India.
² Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
³ Department of Physics, University of Lucknow, 226007 Lucknow, India. Electronic address: sinhaleena27@gmail.com.

PMID: 25813170
DOI: 10.1016/j.saa.2015.03.068

Abstract

Experimentally observed spectral data (FT-TR and FT-Raman) of 3-methylbezothiazole-2-thione (3MBT2T) were compared with the spectral data obtained by DFT/B3LYP method using 6-311++G(d,p) basis set. UV-Vis spectrum of the title compound was recorded and the electronic properties, such as frontier molecular orbitals and band gap energies were calculated by TD-DFT approach. The molecular properties like dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface (MEPs), and contour map were calculated to get a better comprehension of the properties of the title molecule. Natural bond orbital (NBO) analysis was applied to investigate the stability of the molecule arising from charge delocalization. Global and local reactivity descriptors were also computed to predict reactivity and reactive sites on the molecule.

Keywords: FT-IR; FT-Raman; NBO; NLO.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Models, Chemical*
Molecular Structure
Spectrophotometry, Ultraviolet
Thiones / chemistry*

Substances

Thiones