Structure and bonding of lanthanide dinitrogen complexes, Ln(N2)1-8

Lanthanide dinitrogen complexes, Ln(N2)x (x = 1-8), were investigated by Density Functional Theory computations using the B3LYP exchange-correlation functional in conjunction with quasi-relativistic pseudopotentials for Ln. After a recent work on the lanthanum complexes (Structural Chemistry 2018, 29, 1825-1837) the present study aimed to probe the changes upon variously filled 4f subshell of Ln on the structures, stabilities and bonding properties in related complexes of Nd, Ho and Lu. The bonding properties were assessed on the basis of natural atomic charges, Ln valence orbital populations and analysis of bonding molecular orbitals.

KOVACS Attila; 

2020-06-15

WILEY

JRC117743

0020-7608 (online),   

https://publications.jrc.ec.europa.eu/repository/handle/JRC117743,   

10.1002/qua.26051 (online),