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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. August 2006, Volume 5, Number 8, 471-478

Ab initio Investigation of the Substituant Effect of the Alane Complexes
Mustapha Cherkaoui and Abderrahim Boutalib
Internet Electron. J. Mol. Des. 2006, 5, 471-478

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Abstract:
The binding interactions between an electron pair donor (Lewis base) and an electron pair acceptor (Lewis acid) play an important role in many chemical processes. The reaction course of numerous reactions takes place with formation of donor-acceptor adducts as intermediates. The geometrical parameters are sensitive to intra- and inter-molecular interactions; hence they can indicate and characterize these processes. The strength of the adduct bond is generally lower than that of a typical covalent bond. The present study reports the quantum chemistry analysis of the X3AlY(CH3)3 (X = H, F, and Cl; Y = N, P, and As) donor-acceptor complexes. All calculations were performed with the ab initio method at the MP2 level of theory. For all complexes the staggered conformation (C3v symmetry) is found to be favored. The MP2/6-311++G(df,p) energetic results show that the stability decreases when going from nitrogen to arsenic for all complexes. The NBO partitioning scheme shows that the unusual shortening of the P-C and As-C bond lengths upon complexation is due to an increasing s character and Wiberg bond index in these bonds. The calculated complexation energies corrected with the BSSE corrections show that the F3AlY(CH3)3 (Y = N, P, and As) complexes are more stable than Cl3AlY(CH3)3 and H3AlY(CH3)3 ones. The NBO partitioning scheme analysis shows that there is no correlation between the stability and the charge transfer.

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