Metal-Ligand Bonds in Rare Earth Metal-Biphenyl Complexes.

Inorg Chem

The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, iChEM, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.

Published: May 2022

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Article Abstract

A series of theoretical methods, including density functional theory, multiconfiguration molecular orbital theory, and ab initio valence bond theory, are devoted to understanding the metal-ligand bonds in M-BP (BP = biphenyl; M = Sc, Y, or La) complexes. Different from most transition metal-BP complexes, the most stable metal-biphenyl conformers are not half-sandwich but clamshell. Energy decomposition analysis results reveal that the M-BP bonds in the clamshell conformers possess extra-large orbital relaxation. According to the wave function analysis, 2-fold donations and 2-fold back-donations exist in the clamshell M-BP bonds. The back-donations from M to BP are quite strong, while donations from BP to M are quite weak. Our work improves our understanding of the metal-ligand bonds, which can be considered as the "reversed" Dewar-Chatt-Duncanson model.

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http://dx.doi.org/10.1021/acs.inorgchem.2c00144DOI Listing

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