Nature of transannular interaction in heavier group 13 (In, Tl) atranes: A theoretical study

作者：Borthakur Bitupon; Guha Ankur Kanti; Phukan Ashwini K^*

来源：Polyhedron, 2017, 125: 113-121.

DOI：10.1016/j.poly.2016.09.048

• Indatranes
• Thallatranes
• Transannular interactions
• QTAIM
• Source function

Quantum chemical calculations have been carried out to investigate the nature and extent of transannular M...N interaction in heavier group 13 (M = In, Tl) atranes. Substituents at the equatorial as well as apical positions were found to have a profound effect on the extent of this transannular M...N interaction. Introduction of the apical substituents tends to decrease the extent of this interaction owing to the competition for the vacant p orbital at the group 13 elemerits. The extent of decrease of this interaction was found to be the highest with stronger a donating apical substituents such as NHC (N-heterocyclic carbene). Energy decomposition analysis (EDA) reveal that the extent of M...N interaction is influenced by both axial and equatorial substituents. Quantum theory of atoms in molecules (QTAIM) indicate the presence of covalent character in the transannular M...N bonds while source SF) analysis provided the contribution of the constituent atoms towards the electron density at the M...N bond critical point.

• 出版日期2017-3-29