B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes

• Published in: Journal of molecular modeling Vol. 26; no. 9; p. 246
• Main Authors: Moto Ongagna, Jean, Tamafo Fouegue, Aymard Didier, Ateba Amana, Baruch, Mouzong D’ambassa, Gaël, Zobo Mfomo, Joseph, Mbaze Meva’A, Luc, Bikele Mama, Désiré
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 2020; Springer Nature B.V
• Subjects: Atomic properties; Binding; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Coordination compounds; Density functional theory; Ligands; Molecular Medicine; Original Paper; Quantum theory; Theoretical and Computational Chemistry; Transition metals; Vapor phases; DFT; Energy decomposition analysis; nd; Charge decomposition analysis; NHC complexes; -; QTAIM

This paper is focused on the examination of the bonding properties of a series of [M(NHC) 2 X 2 ] (M = nd 8 transition metal; X = Cl, Br and I) complexes in normal, abnormal and mixed C ∩ C coordination modes. Structures have been optimised in gas phase using B3LYP, M06 and P3BW91 functionals. Two b...