Interactions of B-substituted Borthiin molecules with diborane: A quantum chemistry investigation

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.