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Molecules 2015, 20(3), 4042-4054; doi:10.3390/molecules20034042

Theoretical and Experimental Electrostatic Potential around the m-Nitrophenol Molecule

Laboratoire LTPS, Faculté des Sciences et de la Technologie, Université de Mostaganem, 27000-Mostaganem, Algeria
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Author to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 22 December 2014 / Revised: 25 February 2015 / Accepted: 25 February 2015 / Published: 3 March 2015
(This article belongs to the Section Medicinal Chemistry)
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Abstract

This work concerns a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the m-nitrophenol molecule (m-NPH) known for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed using the Density Functional Theory at B3LYP level of theory at 6-31G* in the Gaussian program. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out different molecular properties such us the electrostatic potential and the dipole moment, which were finally subject to a comparison leading to a good match obtained between both methods. The intramolecular charge transfer has also been confirmed by an HOMO-LUMO analysis. View Full-Text
Keywords: electron charge density; m-nitrophenol; nonlinear optical compound (NLO); electrostatic potential; optimized geometry; HOMO-LUMO electron charge density; m-nitrophenol; nonlinear optical compound (NLO); electrostatic potential; optimized geometry; HOMO-LUMO
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Drissi, M.; Benhalima, N.; Megrouss, Y.; Rachida, R.; Chouaih, A.; Hamzaoui, F. Theoretical and Experimental Electrostatic Potential around the m-Nitrophenol Molecule. Molecules 2015, 20, 4042-4054.

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