Quantum-chemical simulation of boron- and halogen-containing polymers |
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| Authors: | O. A. Gapurenko R. M. Minyaev V. I. Minkin |
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| Affiliation: | (1) Department of Chemistry, University of Warsaw, Pasteura 1, 02 093 Warsaw, Poland;(2) National Medicines Institute, Chełmska 30/34, 00 725 Warsaw, Poland;(3) Faculty of Ecology, University of Ecology and Management, Wawelska 14, 02 061 Warsaw, Poland; |
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| Abstract: | Quantum-chemical method of density functional theory B3LYP/6-311+G(d,p) was used to study the energy and structural characteristics of boron- and halogen-containing condensation polymers C n+2H n+4B2n X n (X = F, Cl, Br; n = 1, 2, …), constructed based on 1,2,6-halodiborenes. All possible condensation versions were analyzed and the structure of the most stable polymer was established. It was shown by AIM-analysis that in the systems under consideration bicoordinated halogen atoms were present. |
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