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Ramesh Babu N.,Miet Engineering College | Padusha M.S.A.,Jamal Mohamad College Autonomous | Saleem H.,Annamalai University | Manivannan V.,Tamil University | Erdogdu Y.,Ahi Evran University
Journal of Molecular Structure | Year: 2014

The (E)-N′-((Pyridin-2-yl)methylene)benzohydrazide (PMBH) was synthesized and its structural characterization was made by the X-ray diffraction method. The spectral investigations such as FT-IR, FT-Raman and UV-Visible spectra were carried out. The recorded X-ray diffraction bond parameters were compared with theoretical values calculated at B3LYP/6-311++G (d, p) level of theory. The observed spectral results were compared with the computed wavenumber. The vibrational assignments were carried out by the total energy distribution (TED) method. The first order hyperpolarizability, intra-molecular charge transfer and band gap energy were studied using B3LYP/6-311++G (d, p) calculation. The electronic transition was studied using UV-Visible spectrum and the observed values were compared with the theoretical values. The electrostatic potential surface of the title molecule was also analyzed using the same level of basis set. © 2014 Elsevier B.V. All rights reserved. Source


Ramesh Babu N.,Miet Engineering College | Syed Ali Padusha M.,Jamal Mohamad College Autonomous | Saleem H.,Annamalai University | Erdogdu Y.,Ahi Evran University
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2014

The Spectral Characterization of (E)-1-(Furan-2-yl) methylene)-2-(1- phenylvinyl) hydrazine (FMPVH) were carried out by using FT-IR, FT-Raman and UV-Vis., Spectrometry. The B3LYP/6-311++G(d, p) level of optimization has been performed on the title compound. The conformational analysis was performed for this molecule, in which the cis and trans conformers were studied for spectral characterization. The recorded spectral results were compared with calculated results. The optimized bond parameters of FMPVH molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. The atomic charges were calculated and analyzed. © 2013 Elsevier Ltd. All rights reserved. Source


Saleem H.,Annamalai University | Subashchandrabose S.,University | Ramesh Babu N.,Miet Engineering College | Syed Ali Padusha M.,Jamal Mohamad College Autonomous
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2015

The FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N′-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO's) and its energy gap were studied. The first order hyperpolarizability (β0) and related properties (β, α0, Δα) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory. © 2015 Elsevier B.V. All rights reserved. Source


Subashchandrabose S.,University | Ramesh Babu N.,Miet Engineering College | Saleem H.,Annamalai University | Syed Ali Padusha M.,Jamal Mohamad College Autonomous
Journal of Molecular Structure | Year: 2015

The (E)-1-((pyridine-2-yl)methylene)semicarbazide (PMSC) was synthesized. The experimental and theoretical study on molecular structure and vibrational spectra were carried out. The FT-IR (400-4000 cm-1), FT-Raman (50-3500 cm-1) and UV-Vis (200-500 nm) spectra of PMSC were recorded. The geometric structure, conformational analysis, vibrational wavenumbers of PMSC in the ground state have been calculated using B3LYP method of 6-311++G(d,p) basis set. The complete vibrational assignments were made on the basis of TED, calculated by SQM method. The Non-linear optical activity was measured by means of first order hyperpolarizability calculation and π-electrons of conjugative bond in the molecule. The intra-molecular charge transfer, mode hyperconjugative interaction and molecular stabilization energies were calculated. The band gap energies between occupied and unoccupied molecular orbitals were analyzed; it proposes lesser band gap with more reactivity. To understand the electronic properties of this molecule the Mulliken charges were also calculated. © 2015 Elsevier B.V. Source

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