Quantum-chemical study on conformations of molecular complexes formed by 2-methyl-1,3,2-dioxaborinane with methylamine |
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| Authors: | O Yu Valiakhmetova S A Bochkor V V Kuznetsov |
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| Institution: | 1.Ufa State Petroleum Technological University,Ufa,Bashkortostan, Russia;2.Institute of Molecule and Crystal Physics, Ufa Research Center,Russian Academy of Sciences,Ufa,Bashkortostan, Russia |
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| Abstract: | Conformations of 1: 1 molecular complexes of 2-methyl-1,3,2-dioxaborinane with methylamine were studied in terms of restricted
Hartree-Fock approximation using STO-3G, 3-21G, and 6-31G(d) bass sets. The results showed possible formation of two types of complexes, one with dative N→B bond, and the other with
intermolecular hydrogen bond NH … O. Their relative stability and conformations are determined by both mutual orientation
of the components and basis set used. |
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