Quantum-chemical simulation of boron- and halogen-containing polymers View Full Text


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Article Info

DATE

2011-11

AUTHORS

O. A. Gapurenko, R. M. Minyaev, V. I. Minkin

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 Cn+2Hn+4B2nXn (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. More... »

PAGES

1675-1681

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s1070428011110030

DOI

http://dx.doi.org/10.1134/s1070428011110030

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1046300942


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