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Structure and bonding of lanthanide dinitrogen complexes, Ln(N 2 ) 1‐8
Author(s) -
Kovács Attila
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26051
Subject(s) - lanthanide , chemistry , density functional theory , valence (chemistry) , lanthanum , atomic orbital , natural bond orbital , crystallography , computational chemistry , molecular orbital , chemical bond , inorganic chemistry , molecule , ion , physics , organic chemistry , quantum mechanics , electron
Abstract Lanthanide dinitrogen complexes, Ln(N 2 ) x ( x = 1‐8), were investigated by Density Functional Theory computations using the B3LYP exchange‐correlation functional in conjunction with quasirelativistic pseudopotentials for Ln. After a recent study on the lanthanum complexes (A. Kovács, Structural Chemistry 2018 , 29, 1825), the present study aimed to probe the changes upon variously filled 4f subshells 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.