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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


Arivazhagan M.,P.A. College | Anitha Rexalin D.,P.A. College | Ilango G.,Miet Engineering College
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2014

In this, a combined experimental and theoretical study on molecular structure and vibrational analysis of P-nitrobenzotrifluoride (PNBTF) is reported. The Fourier transform infrared and FT-Raman was recorded in the solid phase. The molecular geometry and vibrational frequencies of PNBTF in the ground state have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as basis set. Comparison of the observed fundamental vibrational frequencies with calculated results by density functional methods indicates that B3LYP/6-311++G(d,p) is superior to other methods for molecular vibrational problems. The bioactivity of the compound is analyzed by the HOMO-LUMO analysis. The reactivity sites are identified by mapping of electron density into electrostatic potential surface (MEP). Besides, 13C and 1H nuclear magnetic resonance (NMR) chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. Furthermore, the compound can be used as a good nonlinear optical material due to the higher value of first hyperpolarizability. Solventation effect of NMR spectra by CPCM model of P-nitrobenzotrifluoride has been analyzed. © 2013 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


Singh D.A.A.G.,Miet Engineering College | Leavline E.J.,Anna University
3rd International Conference on Advanced Computing, ICoAC 2011 | Year: 2011

Mobile Ad hoc networks are a class of dynamic networks without any centralized administration. A major problem in Mobile Ad hoc networks (MANETs) is the anonymity threat arises among the nodes usually when they mobile. Many researches are concentred on the part of avoiding anonymity threat in MANET with different approaches using simulators. This paper presents an implementation of (ATARPA) Anonymity Threat Avoidance Routing Protocol Architecture in order to agonist the anonymity threat such as traceability, intrusion, observability and linkability. The ATARPA has been designed with the principle of reactive routing protocol. It provides strong security with anonymity protection and scalability. © 2011 IEEE. Source


Kumaravadivel A.,Miet Engineering College | Natarajan U.,ACCEandTech
International Journal of Advanced Manufacturing Technology | Year: 2013

This paper deals with the application of Six-Sigma methodology to the flywheel casting process in foundry to minimize the defects in this process. The primary tools used in this interventionist process were the process map, cause-and-effect matrix and the failure mode effective analysis. The present study proposes to measure the performance criteria of the process through investigating the effect of working parameters, namely, moisture content, green strength, permeability, and loss on ignition on sand preparation. The experimental results were statistically analyzed and modeled through response surface methodology (RSM). Based on the findings, the optimized process parameters were taken for experiment and better performance obtained in the production process was confirmed. The comparison between the existing process and the proposed process has been attempted in this paper and the results have been discussed in detail. © 2013 Springer-Verlag London. Source

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