DOI: 10.1177/10241221261465076 ISSN: 1024-1221
Interactions of B-substituted Borthiin molecules with diborane: A quantum chemistry investigation
Reza Ghiasi, Nahid Shajari
In this quantum chemistry study, the B
2
H
6
…B
3
S
3
H
3
interaction was illustrated at M062X/6-311G(
d
,
p
) level of theory. Substitution of hydrogens of borthiin with F, Cl, CN and Me substituents was clarified. Energy decomposition analysis (EDA) was considered to exploring of the nature of the B
2
H
6
…B
3
S
3
X
3
interactions. The interacting sites of the two fragments were reflected with molecular electrostatic potential (MEP) surfaces. Substituent effect on the polarity, electronic spatial extent and HOMO-LUMO gap of the B
2
H
6
…B
3
S
3
X
3
complexes were stated. Quantum theory of atoms in molecules (QTAIM) analysis was considered to determination of bond critical points (BCP) between B
2
H
6
and B
3
S
3
X
3
molecules. The electron transfer between two molecules was studied with charge decomposition analysis (CDA). Besides, interactions between B
2
H
6
and B
3
S
3
X
3
molecules were exposed with interacting quantum atoms (IQA) approach.