Structure and bonding of lanthanide dinitrogen complexes,Ln(N2)1-8 |
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Authors: | Attila Kovács |
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Affiliation: | European Commission, Joint Research Centre (JRC), Karlsruhe, Germany |
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Abstract: | 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 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. |
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Keywords: | bonding DFT dinitrogen complexes lanthanides structure |
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