Inorganic Chemistry, Vol.50, No.4, 1361-1367, 2011
Nature of Intramolecular Transannular Interaction in Group 13 Atranes: A Theoretical Study
Ab initio molecular orbital (MO) calculations at the MP2/6-31+G* level coupled with quantum theory of atoms in molecules (QTAIM) analysis were carried out on group 13 atranes (M = B, Al, Ga) with special emphasis on the nature of the transannular M center dot center dot center dot N interaction present in these molecules. Substituents at the equatorial position were found to influence the extent of transannular interaction. Boratrane molecules were found to have the strongest M center dot center dot center dot N interaction and consequently have higher stabilization energies. QTAIM analysis revealed the presence of significant covalent character in the transannular M center dot center dot center dot N bonds which decreases down the group.