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Dheivamalar S.,Government Arts College for Women | Silambarasan V.,University of Madras
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2012

This work deals with the vibrational spectroscopy of 2-amino-4-methyl benzonitrile (AMB) by means of quantum chemical calculations. The mid and far FTIR and FT-Raman spectra were measured in the condensed state. Hartree-Fock (HF/6-31G) and density functional theory (DFT, B3LYP/6-31G) ab initio methods have been performed to interpret the observed vibrational spectra. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound, which showed excellent agreement with the observed spectra. © 2012 Elsevier B.V. All rights reserved. Source


Balachandran V.,Arignar Anna Government Arts College | Mahalakshmi G.,Karpagam University | Mahalakshmi G.,Salem College | Lakshmi A.,Hh The Rajahs College | Janaki A.,Government Arts College for Women
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2012

The experimental FT-IR (4000-400 cm-1) and FT-Raman (3500-100 cm-1) spectra of 4-Methylmorpholine were recorded. The observed bands were interpreted with the aid of normal coordinate analysis and force field calculations based on density functional theory (DFT) using B3LYP functional theory (DFT) using B3LYP functional with 6-311+G and 6-3++G basis sets. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The molecular structure and vibrational frequencies, infrared intensities and Raman scattering actives have been calculated frequency showed the best agreement with experimental results. The formation of the hydrogen bond was investigated using NBO calculations. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. The dipolemoment (μ) and polarizability (α), anisotropy polarizability (Δα) and first hyperpolarizability (βtotal) of the molecule have been reported. © 2012 Elsevier B.V. All rights reserved. Source


Balachandran V.,Arignar Anna Government Arts College | Lakshmi A.,Hh The Rajahs College | Janaki A.,Government Arts College for Women
Journal of Molecular Structure | Year: 2011

The Fourier transform Raman and Fourier transform infrared spectra of 2-mercapto-1-methylimidazole have been recorded. Ab initio and density functional computations of the vibrational spectrum, the molecular geometry, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gaps were studied. On the basis of the comparison between calculated and experimental results and the comparison with related molecules, assignments of the fundamental vibrational modes are examined. The observed and simulated spectra were found to be well comparable. The molecular stability and bond strength were investigated by applying the Natural Bond Orbital analysis (NBO). The other molecular properties like Mulliken population analysis, thermodynamic functions and polarizabilities of the title compound have been reported. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with electrostatic potential (ESP). © 2011 Elsevier B.V. All rights reserved. Source


Bhanumathi M.,Government Arts College for Women | Kavitha M.,Government Arts College for Women
Procedia Computer Science | Year: 2014

Let G be a simple (p, q) graph with vertex set V(G) and edge set E(G). BG,¯NINC,K¯q (G) is a graph with vertex set V(G) ∪ E(G) and two vertices are adjacent if and only if they correspond to two non adjacent vertices of G, a vertex and an edge not incident to it in G For simplicity, denote this graph by BG(G), Boolean graph of G In this paper, some properties of BG(G) are studied. © 2015 The Authors. Published by Elsevier B.V. Source


Bhanumathi M.,Government Arts College for Women | Flavia J.J.,Government Arts College for Women
Procedia Computer Science | Year: 2014

The minimum eccentric dominating graph MmDE(G) of a graph G is defined to be the intersection graph on the minimum eccentric dominating sets of G. In this paper minimum eccentric dominating graph of some families of graphs are studied. © 2015 The Authors. Published by Elsevier B.V. Source

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