Abstract
The nature of [HB≡CH]−, [H2B=CH2]−, and boratabenzene interactions with alkaline and alkaline earth metals are studied by ab initio calculations. The interaction energies are calculated at the B3LYP/6-311++G(d,p) level. The calculations suggest that the cation size and charge are two influential factors that affect the nature of the interaction. AIM and NBO analyses of the complexes indicate that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies.
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Original Russian Text Copyright © 2011 by R. Ghiasi and A. Moghimi
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 52, No. 4, pp. 704–710, July–August, 2011.
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Ghiasi, R., Moghimi, A. A theoretical study of the interaction between [HB≡CH]−, [H2B=CH2]−, and boratabenzene anions with alkali and alkaline earth metals: properties and structures. J Struct Chem 52, 683–689 (2011). https://doi.org/10.1134/S0022476611040068
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DOI: https://doi.org/10.1134/S0022476611040068