title: Study on molecular structure, spectroscopic behavior, NBO, and NLO analysis of 3-methylbezothiazole-2-thione.
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.
authors: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors: Satish
authors: S
authors: Chand
authors: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors: Fatmah A M
authors: FA
authors: Al-Omary
authors: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors: Ali A
authors: AA
authors: El-Emam
authors: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors: Vikas K
authors: VK
authors: Shukla
authors: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors: Onkar
authors: O
authors: Prasad
authors: Department of Physics, University of Lucknow, 226007 Lucknow, India. Electronic address: sinhaleena27@gmail.com.
authors: Leena
authors: L
authors: Sinha
mesh_terms: D008956:Models, Chemical; D015394:Molecular Structure; D013056:Spectrophotometry, Ultraviolet; D013871:Thiones / Q000737:chemistry*
chemical_list: D013871:Thiones
keywords: FT-IR; FT-Raman; NBO; NLO