oa South African Journal of Chemistry - Ab initio Studies of the Lewis Acid-Base Complexes of Boron Trifluoride with Acetonitrile and Methyl Cyanoacetylene,and Some of their Derivatives : research article
|Article Title||Ab initio Studies of the Lewis Acid-Base Complexes of Boron Trifluoride with Acetonitrile and Methyl Cyanoacetylene,and Some of their Derivatives : research article|
|© Publisher:||South African Chemical Institute (SACI)|
|Journal||South African Journal of Chemistry|
|Affiliations||1 University of KwaZulu-Natal and 2 University of KwaZulu-Natal|
|Publication Date||Jan 2015|
|Pages||253 - 262|
|Keyword(s)||Ab initio calculations, Acetonitrile, Boron trifluoride, Lewis acid-base complexes and Methyl cyanoacetylene|
The properties of the 1:1 molecular complexes formed between the Lewis acid boron trifluoride and the Lewis base acetonitrile have been computed ab initio at the second-order level of Møller-Plesset perturbation theory and with Dunning's augmented correlation-consistent polarized valence triple-zeta basis set. The properties of interest are the structures, the interaction energies, the perturbations of the vibrational spectra of the interacting monomers and the orbital reorganizations. The effects of substituting fluorine for hydrogen atoms in the series CHnF3-nCN on the computed properties have been examined. In addition, the effect of introducing a -C°C- bond between the CHnF3-n and CN fragments in the related series of bases CHnF3-nC3N have been explored. The variations in the properties of the complexes as the number of fluorine atoms is varied, for both families of complexes, have been rationalized.
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