Please login first
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
* , , ,
1  Department of Chemistry, Faculty of Science, Lorestan University, Khorramabad, Iran


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.