Biological and and spectral studies of O-Tolyl Biguanide: Experimental and theoretical approach

被引：26

作者：

Beaula, T. Joselin ^{[1
,2
]}

Muthuraja, P. ^{[3
]}

Sethuram, M. ^{[4
]}

Dhandapani, M. ^{[3
]}

Rastogi, V. K. ^{[5
]}

Jothy, V. Bena ^{[1
,2
]}

机构：

[1] Womens Christian Coll, Dept Phys, Nagercoil 629001, Tamil Nadu, India

[2] Womens Christian Coll, Res Ctr, Nagercoil 629001, Tamil Nadu, India

[3] Sri Ramakrishna Mission Vidyalaya Coll Arts & Sci, Post Grad & Res Dept Chem, Coimbatore 641020, Tamil Nadu, India

[4] AVS Coll Arts & Sci, Salem 636106, Tamil Nadu, India

[5] Indian Spect Soc, KC 68-1, Old Kavinagar 201002, Ghaziabad, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1128卷

关键词：

O-Tolyl Biguanide; PXRD; FT-IR; FT-Raman; UV; DENSITY-FUNCTIONAL THEORY; FRONTIER-ELECTRON THEORY; CHEMICAL-REACTIVITY; SYSTEMS; COMPLEX;

D O I：

10.1016/j.molstruc.2016.08.060

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Antibiotic and antimicrobial compound O-Tolyl Biguanide (OTB) structure was calculated at the B3LYP using 6-311-1-+G(d,p) basis set level of theory. Optimized geometric bond lengths, bond angles and dihedral angles of the molecule were calculated and analyzed. FT-IR and FT-Raman spectra of OTB were recorded and vibrational assignments of the observed fundamental bands had been proposed on the basis of peak positions and relative intensities. Molecular geometry, vibrational spectra, covalent bond orders and atomic charges of OTB had been used to investigate the effects of charge delocalization leading to Y-aromaticity. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：290 / 299

页数：10

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