Events The 20th International Electronic Conference on Synthetic Organic Chemistry

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Published

This submission belongs to the session e. Computational Chemistry of the event The 20th International Electronic Conference on Synthetic Organic Chemistry

Published date

01 Nov, 2016

Citation

zeinab saki, Nahla Talebi, Abedin Zabardasti, Ali Kakanejadifard, The B–C and C–C bonds as preferred electron source for H-bondand Li-bond interactions in complex pairing of C4B2H6 with HFand LiH molecules, in Proceedings of The 20th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2016, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-20-e018

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The B–C and C–C bonds as preferred electron source for H-bondand Li-bond interactions in complex pairing of C4B2H6 with HFand LiH molecules

zeinab saki ¹

Nahla Talebi ¹

Abedin Zabardasti ¹

Ali Kakanejadifard ¹

1. Department of Chemistry, Faculty of Science, Lorestan University, Khorramabad, Iran

Abstract

Ab initio calculations were used to analyze the
interaction of C4B2H6 with HF and LiH molecules at the
mp2/6-311++ g(2d,2p) computational level. Interaction of
C4B2H6 with HF results to H–FH–C and C–BH–F, C–
CH–F hydrogen bond as well as B–HH–F dihydrogen
bond complexes. Also interaction of C4B2H6 with LiH
results to B–CLiH, C–CLiH and B–HLiH lithium
bond as well as C–HH–Li dihydrogen complexes. In the
both cases, complexes involving interaction of HF or LiH
with peripheral B–C and C–C bonds of the C4B2H6 backbone
have greater stabilities. The structures of complexes
have been analyzed using AIM and NBO methodologies.

Keywords

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