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

被引：18

作者：

Chand, Satish ^{[1
]}

Al-Omary, Fatmah A. M. ^{[2
]}

El-Emam, Ali A. ^{[2
]}

Shukla, Vikas K. ^{[1
]}

Prasad, Onkar ^{[1
]}

Sinha, Leena ^{[1
]}

机构：

[1] Univ Lucknow, Dept Phys, Lucknow 226007, Uttar Pradesh, India

[2] King Saud Univ, Dept Pharmaceut Chem, Coll Pharm, Riyadh 11451, Saudi Arabia

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 146卷

关键词：

FT-IR; FT-Raman; NBO; NLO; DENSITY-FUNCTIONAL THEORY; THEORETICAL AB-INITIO; VIBRATIONAL-SPECTRA; FT-IR; RAMAN-SPECTRA; BIOLOGICAL EVALUATION; FORCE-CONSTANTS; DERIVATIVES; 2-MERCAPTOBENZOTHIAZOLE; DFT;

D O I：

10.1016/j.saa.2015.03.068

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：129 / 141

页数：13

共 84 条

[31] Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline [J].

Karabacak, Mehmet ;

Karagoez, Dilek ;

Kurt, Mustafa .

JOURNAL OF MOLECULAR STRUCTURE, 2008, 892 (1-3) :25-31

[32]

Katritzky A.R., 1982, COMPREHENSIVE HETERO

[33] VIBRATIONAL-SPECTRA OF MONOTHIOCARBAMATES .2. IR AND RAMAN-SPECTRA, VIBRATIONAL ASSIGNMENT, CONFORMATIONAL-ANALYSIS AND AB-INITIO CALCULATIONS OF S-METHYL-N, N-DIMETHYLTHIOCARBAMATE [J].

KERESZTURY, G ;

HOLLY, S ;

BESENYEI, G ;

VARGA, J ;

WANG, AY ;

DURIG, JR .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1993, 49 (13-14) :2007-2026

[34]

Keresztury G., 2002, HANDBOOK OF VIBRATIO

[35] NONLINEAR DIELECTRIC POLARIZATION IN OPTICAL MEDIA [J].

KLEINMAN, DA .

PHYSICAL REVIEW, 1962, 126 (06) :1977-&

[36] Highly selective aldose reductase inhibitors .3. Structural diversity of 3-(arylmethyl)-2,4,5-trioxoimidazolidine-1-acetic acids [J].

Kotani, T ;

Nagaki, Y ;

Ishii, A ;

Konishi, Y ;

Yago, H ;

Suehiro, S ;

Okukado, N ;

Okamoto, K .

JOURNAL OF MEDICINAL CHEMISTRY, 1997, 40 (05) :684-694

[37] Density functional theory study of Fourier transform infrared and Raman spectra of 2-amino-5-chloro benzonitrile [J].

Krishnakumar, V. ;

Dheivamalar, S. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2008, 71 (02) :465-470

[38]

Krishnakumar V, 2003, INDIAN J PURE AP PHY, V41, P95

[39] 'Wide-spectrum Ca2+ channel antagonists': Lipophilicity, inhibition, and recovery of secretion in chromaffin cells [J].

Lara, B ;

Gandia, L ;

Torres, A ;

Olivares, R ;

MartinezSierra, R ;

Garcia, AG ;

Lopez, MG .

EUROPEAN JOURNAL OF PHARMACOLOGY, 1997, 325 (01) :109-119

[40] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

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