Theoretical insights into the nature of bonding in group 13-group 15 compounds [REE′R] (E = B-Tl; E′ = N-Bi; R = Me, Ph, Ar): Bonding energy analysis

The electronic structures and bonding energy analysis of monomeric, two-coordinated group 13-group 15 compounds [REE′R] (E = B, Al, Ga, In, Tl; E′ = N, P, As, Sb, Bi; R = Ph, Ar, CH3) have been investigated at the BP86/TZ2P/ZORA level of theory. The EE′ bonds in the studied compounds have higher degree of covalent characters than the ionic. The π-bonding contributes 19.5-37.6% to the total orbital interactions.134