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Updated: Jul 19, 2026
The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2
R Ben Said1,2, K Essalah3, M A K Sanhoury4
1Research Unity: Physico-Chimie des Matériaux à l'état condensé, Department of Chemistry, Faculty of Sciences, University Tunis El Manar, 2092, Tunis, Tunisia.
Abstract:
A density functional theory (DFT) study of cct-As, ccc, and cct-CO isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2 is reported (see Scheme for the labeling isomer 34 structures of RuH2(CO)2(AsMe2Ph)2). Complex geometries and relative energies of different isomers have been calculated with both B3LYP and M06-2X functionals. The results show that the B3LYP calculated Boltzmann populations of cct-As, ccc, and cct-CO isomers are 65.5, 34.2, and 0.3%, respectively. These are in better agreement with the experimental data than those calculated at the M06-2X level. However, the calculations of 1H NMR chemical shifts were found to be better described with M06-2X than with B3LYP or with HF level of theories. In addition, a transition state between the two most stable isomers was determined through DFT/(B3LYP or M06-2X) calculations. Graphical Abstract Scheme: Labeling structure of RuH2(CO)2(AsMe2Ph)2.
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