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Tiruchirappalli, India

Arunagiri C.,Government Arts College | Arivazhagan M.,Aa Government Arts College | Subashini A.,Seethalakshmi Ramaswami College
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2011

The FT-IR and FT-Raman spectra of 2-bromo-4-chlorotoluene (2B4CT) molecule have been recorded in the region 4000-400 cm -1 and 3500-50 cm -1, respectively. Optimized geometrical structures, harmonic vibrational frequencies, intensities, reduced mass, force constants and depolarization ratio have been computed by the B3 based (B3LYP) density functional methods using 6-31+G(d,p) and 6-311++G(d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies are analysed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The Mulliken charges, the natural bonding orbital (NBO) analysis, the values of electric dipole moment (μ) and the first-order hyperpolarizability (β) of the investigated molecule were computed using DFT calculations. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The influences of bromine atom, chlorine atom and methyl group on the geometry of benzene and its normal modes of vibrations have also been discussed. © 2011 Elsevier B.V. All rights reserved. Source


Sridevi G.,Seethalakshmi Ramaswami College | Kalaivani D.,Seethalakshmi Ramaswami College
Acta Crystallographica Section E: Structure Reports Online | Year: 2012

In the title mol-ecular salt [systematic name: 2-methyl-pyridinium 5-(2,4-dinitro-phen-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4- olate], C6H8N+·C12H 9N4O7 -, the cation and anion are linked a through strong N-H⋯O hydrogen bond. In the crystal, C-H⋯O inter-actions link the ions, generating a chain along [010]. Source


Buvaneswari M.,Seethalakshmi Ramaswami College | Kalaivani D.,Seethalakshmi Ramaswami College
Acta Crystallographica Section E: Structure Reports Online | Year: 2011

In the title molecular salt, C6H16NO +·C10H4N5O9-·2H2O, which crystallizes as a dihydrate, O-H⋯O hydrogen bonds link the barbiturate anion, the ethanaminium cation and the water molecules of crystallization. The dihedral angle between the rings in the anion is 43.71 (8)°. In the crystal, an R22(8) ring motif hydrogen-bonding pattern is also found involving inversion-related barbiturate rings with N-H⋯O hydrogen bonds. As a result of the various hydrogen bonds an infinite two-dimensional network, propagating in (10 ), is formed. Source


Rajamani K.,Seethalakshmi Ramaswami College | Kalaivani D.,Seethalakshmi Ramaswami College
Acta Crystallographica Section E: Structure Reports Online | Year: 2012

In the title mol-ecular salt [systematic name: triethyl-ammonium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitro-phen-yl)-1,2,3,6-tetra-hydro-pyrimidin- 4-olate], C6H16N+·C12H8N5O9 -, the dihedral angle between the aromatic rings in the anion is 46.88 (8)°. The nitro group para to the ring junction is almost coplanar with its attached ring [dihedral angle = 0.76 (3)°], but the two ortho-nitro groups are substanti-ally twisted from the ring plane, by 47.91 (2) and 42.90 (1)°. In the crystal, the cation and anion are linked by an N-H⋯O=C hydrogen bond; these dimeric associations are further connected by weak C-H⋯O bonds to form linear supra-molecular chains extending in the [001] direction. Source


Valarmathy G.,Seethalakshmi Ramaswami College | Subbalakshmi R.,Seethalakshmi Ramaswami College
International Journal of Pharma and Bio Sciences | Year: 2013

New Schiff base has been prepared from 2-sulphanilamidopyrimidine and 2-hydroxy-3- methoxy benzaldehyde in ethanolic media and then complexed with Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) ions. The synthesized ligand and complexes were characterised by Elemental analysis, Molar conductance, Magnetic susceptibility, IR, UV,1H & 13C NMR,, EPR, and. The Spectral data confirms well coordination of Schiff-base ligand with the metal through imine nitrogen and oxygen atoms of Schiff base moiety. The Schiff base ligand and the complexes were screened for antimicrobial activity and fluorescent behaviour. From the analytical and spectral data, the stoichiometry has been found to be 1:2 for all the complexes. An octahedral structure has been proposed. All the new complexes were found to be active against bacteria and fungi. Source

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