title: Comparative studies on group III σ-hole and π-hole interactions.
abstract: The σ-hole of M2 H6 (M = Al, Ga, In) and π-hole of MH3 (M = Al, Ga, In) were discovered and analyzed, the bimolecular complexes M2 H6 ···NH3 and MH3 ···N2 P2 F4 (M = Al, Ga, In) were constructed to carry out comparative studies on the group III σ-hole interactions and π-hole interactions. The two types of interactions are all partial-covalent interactions; the π-hole interactions are stronger than σ-hole interactions. The electrostatic energy is the largest contribution for forming the σ-hole and π-hole interaction, the polarization energy is also an important factor to form the M···N interaction. The electrostatic energy contributions to the interaction energy of the σ-hole interactions are somewhat greater than those of the π-hole interactions. However, the polarization contributions for the π-hole interactions are somewhat greater than those for the σ-hole interactions.
authors.affiliation: Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, 050024, People's Republic of China.
authors.forename: Lei
authors.initials: L
authors.lastname: Gao
authors.affiliation: Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, 050024, People's Republic of China.
authors.forename: Yanli
authors.initials: Y
authors.lastname: Zeng
authors.affiliation: Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, 050024, People's Republic of China.
authors.forename: Xueying
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, 050024, People's Republic of China.
authors.forename: Lingpeng
authors.initials: L
authors.lastname: Meng
keywords: group III; noncovalent interaction; π-hole interaction; σ-hole interaction