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Int. J. Mol. Sci. 2015, 16(4), 6783-6800; doi:10.3390/ijms16046783

Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study

1
Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah B.O. 208203, Saudi Arabia
2
Chemistry Department, Faculty of Science, Beni Suef University, Beni Suef 6251, Egypt
3
Chemistry Department, Faculty of Science, Cairo University, Cairo 12613, Egypt
*
Author to whom correspondence should be addressed.
Academic Editor: Habil. Mihai V. Putz
Received: 11 December 2014 / Accepted: 12 March 2015 / Published: 25 March 2015
(This article belongs to the Special Issue Chemical Bond and Bonding 2015)
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Abstract

The present study aims at a fundamental understanding of bonding characteristics of the C–Br and O–Br bonds. The target molecular systems are the isomeric CH3OBr/BrCH2OH system and their decomposition products. Calculations of geometries and frequencies at different density functional theory (DFT) and Hartree–Fock/Møller–Plesset (HF/MP2) levels have been performed. Results have been assessed and evaluated against those obtained at the coupled cluster single-double (Triplet) (CCSD(T)) level of theory. The characteristics of the C–Br and O–Br bonds have been identified via analysis of the electrostatic potential, natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM). Analysis of the electrostatic potential (ESP) maps enabled the quantitative characterization of the Br σ-holes. Its magnitude seems very sensitive to the environment and the charge accumulated in the adjacent centers. Some quantum topological parameters, namely Ñ2ρ, ellipticity at bond critical points and the Laplacian bond order, were computed and discussed. The potential energy function for internal rotation has been computed and Fourier transformed to characterize the conformational preferences and origin of the barriers. NBO energetic components for rotation about the C–Br and O–Br bonds as a function of torsion angle have been computed and displayed. View Full-Text
Keywords: bromine bonds; quantum topology; NBO analysis; DFT calculations; stratospheric bromine species bromine bonds; quantum topology; NBO analysis; DFT calculations; stratospheric bromine species
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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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Aziz, S.G.; Alyoubi, A.O.; Elroby, S.A.; Osman, O.I.; Hilal, R.H. Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study. Int. J. Mol. Sci. 2015, 16, 6783-6800.

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