Effect of an External Electric Field on Structure, Stability and Energetic of Mg2+CH3OH Complex: A DFT Study
International Journal of Computational and Theoretical Chemistry
Volume 6, Issue 2, June 2018, Pages: 28-36
Received: Nov. 25, 2018; Accepted: Dec. 13, 2018; Published: Jan. 10, 2019
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Author
Safinaz H. El-Demerdash, Chemistry Department, Faculty of Science, El-Menoufia University, Shebin El-Kom, Egypt
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Abstract
To understand the structural and stability of fragmentation of Mg2+CH3OH Complex in gas phase under an external electric field, a quantum chemical calculation has been carried out with Density Functional Theory (DFT) at BMK/6-31+G (d). Different levels of applied electric field (0.0, 0.002, 0.004, 0.006, 0.008 and 0.01 a.u.) change the geometrical parameters as well as the energies of the complex. Variations in NPA atomic charges of the fragments for the applied fields were compared. The electric field was applied to the five major reaction channels of Mg2+CH3OH complex. At zero fields, the complex is thermodynamically unstable with respect to the loss of CH3OH+, CH3+, and CH3O+ but thermodynamically stable toward the loss of H+. The presence of large kinetic energy barriers for unimolecular dissociation prohibits the exothermic processes. With increases the field strength the thermodynamic stability of complex increases for all channels. The resultant dipole moment (μT) increases almost linearly with the increase of field. The complex becomes highly polarized for the higher field (0.01 a.u.) and the dipole moment becomes 14.77 D. The relationship between dissociation product and field strength is very complex due to the different responses of the reactants and transition states toward the external electric field.
Keywords
Electric Field, Stability, Magnesium Dication Complex, Unimolecular, Kinetics, BMK
To cite this article
Safinaz H. El-Demerdash, Effect of an External Electric Field on Structure, Stability and Energetic of Mg2+CH3OH Complex: A DFT Study, International Journal of Computational and Theoretical Chemistry. Vol. 6, No. 2, 2018, pp. 28-36. doi: 10.11648/j.ijctc.20180602.11
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This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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