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Reseach Article

Computational Study of Frontier Orbitals, Chemical Reactivity and Molecular Electrostatic Potential Surface of Carbamazepine

Published on September 2016 by Ritika Sachdeva
International Conference on Advances in Emerging Technology
Foundation of Computer Science USA
ICAET2016 - Number 9
September 2016
Authors: Ritika Sachdeva
36a49a78-9e75-4cdb-bcbc-503260c286c5

Ritika Sachdeva . Computational Study of Frontier Orbitals, Chemical Reactivity and Molecular Electrostatic Potential Surface of Carbamazepine. International Conference on Advances in Emerging Technology. ICAET2016, 9 (September 2016), 13-15.

@article{
author = { Ritika Sachdeva },
title = { Computational Study of Frontier Orbitals, Chemical Reactivity and Molecular Electrostatic Potential Surface of Carbamazepine },
journal = { International Conference on Advances in Emerging Technology },
issue_date = { September 2016 },
volume = { ICAET2016 },
number = { 9 },
month = { September },
year = { 2016 },
issn = 0975-8887,
pages = { 13-15 },
numpages = 3,
url = { /proceedings/icaet2016/number9/25933-t140/ },
publisher = {Foundation of Computer Science (FCS), NY, USA},
address = {New York, USA}
}
%0 Proceeding Article
%1 International Conference on Advances in Emerging Technology
%A Ritika Sachdeva
%T Computational Study of Frontier Orbitals, Chemical Reactivity and Molecular Electrostatic Potential Surface of Carbamazepine
%J International Conference on Advances in Emerging Technology
%@ 0975-8887
%V ICAET2016
%N 9
%P 13-15
%D 2016
%I International Journal of Computer Applications
Abstract

On the basis of theoretical calculations using density functional theory at 6-31++G(d,p)/B3LYP level in vapour and water phase, frontier orbitals and molecular electrostatic potential surface of carbamazepine molecule have been investigated. On the basis of HOMO-LUMO analysis, global reactivity descriptors viz. chemical potential, electrophilicity power, chemical hardness, softness, electronegativity of the carbamazepine molecule have been evaluated in both the phases. Thermodynamic parameters viz. specific heat, enthalpy and entropy of the title molecule calculated at same level of theory are also reported.

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Index Terms

Computer Science
Information Sciences

Keywords

Carbamazepine Mep Dft Molecular Orbitals