Chlorquinaldol and Quinoline Between MP2 and DFT Methods: Theoretical Study
Mustapha Cherkaoui, Ali Idlimam, Abdelkader Lamharrar, Mohamed Kouhila
Corresponding Author : Mustapha Cherkaoui,
Laboratory of Solar Energy and Medicinal Plants, Department of Physics, High Training Teachers School (ENS), Cadi Ayyad University,
Email ID : email@example.com
Received : 2015-10-29 Accepted : 2016-01-23 Published : 2016-01-23
Abstract : In this work, the study is focused on two important molecules in chemistry and especially in the pharmaco-medical fields. It is the chlorquinaldol and quinoline. By applying the quantum chemistry methods, the optimized geometries of the two molecules, their charge distributions, their infrared and NMR spectra in addition to their energy were obtained. The study consists in comparison of two methods: DFT and MP2. All calculations were performed with the ab initio method at the MP2 level of theory and DFT method.
Keywords : Ab-initio, Chlorquinaldol, DFT, MP2, NBO, Quinoline, RMN.
Citation : Mustapha Cherkaoui et al. (2016). Chlorquinaldol and Quinoline Between MP2 and DFT Methods: Theoretical Study. j. of Physical and Chemical Sciences.V4I1.01. DOI : 10.5281/zenodo.1000235
Copyright : © 2016 Mustapha Cherkaoui. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Journal of Physical and Chemical Sciences
ISSN : 2348-327X
Volume 4 / Issue 1
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