title: DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2.
abstract: A density functional theory (DFT) study of cct-As, ccc, and cct-CO isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2is 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 of1H 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.
authors.affiliation: Research Unity: Physico-Chimie des Matériaux à l'état condensé, Department of Chemistry, Faculty of Sciences, University Tunis El Manar, 2092, Tunis, Tunisia.|Department of Chemistry, College of Sciences and Arts, Qassim University, Al-Rass, 53, Buraydah, Kingdom of Saudi Arabia.
authors.forename: R Ben
authors.initials: RB
authors.lastname: Said
authors.affiliation: Research Unity, Modélisation en Sciences Fondamentales et Didactiques, IPEIEM, University Tunis El Manar, 2092, Tunis, Tunisia.
authors.forename: K
authors.initials: K
authors.lastname: Essalah
authors.affiliation: Laboratory of Coordination Chemistry, Faculty of Sciences of Tunis, Department of Chemistry, University of Tunis-El Manar, 2092, Tunis, Tunisia.
authors.forename: M A K
authors.initials: MA
authors.lastname: Sanhoury
authors.affiliation: Faculté Sciences, Chemistry Department, Damascus University, Damascus, Syria.
authors.forename: K
authors.initials: K
authors.lastname: Hussein
authors.affiliation: Research Unity: Physico-Chimie des Matériaux à l'état condensé, Department of Chemistry, Faculty of Sciences, University Tunis El Manar, 2092, Tunis, Tunisia. salima.boughdiri@laposte.net.
authors.forename: S
authors.identifier: http://orcid.org/0000-0001-9747-2407
authors.initials: S
authors.lastname: Boughdiri
authors.affiliation: Université de Lyon, University Lyon 1(UCBL) and CNRS UMR 5280 Institut Sciences Analytiques, 69622, Villeurbanne Cedex, France.
authors.forename: H
authors.initials: H
authors.lastname: Chermette
keywords: Arsine; DFT/B3LYP; DFT/M06-2X; NMR; Ruthenium dihydride complex; Transition metal