Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)]

• Published in: Computational and theoretical chemistry Vol. 1197; p. 113139
• Main Authors: Paularokiadoss, Francisxavier, Antony Sandosh, Thiruthuvadevaraj, Sekar, Alagan, Christopher Jeyakumar, Thayalaraj
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2021
• Subjects: Carbonyl; DFT; EDA; FMO; Gallium monohalides; Gallium monohalides; FMO; EDA; DFT; Carbonyl
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2020.113139

[Display omitted] •Theoretical study of mono halides of Gallium.•The MGa σ-bonding orbitals are polarized toward the metal atom.•The MGa bonds have higher degree of ionic character.•BFCAve values suggest early transition states for favourably reacting modes.•Energy profile confirms the feasibility of the formation of GaX substituted complexes. Reaction and electronic structural analysis of transition metal carbonyls [TM(CO)3] and corresponding gallylene complexes [(CO)3TM(GaX)] were investigated theoretically at the DFT/B3LYP/6-31G*/LANL2DZ level of theory. From the NBO analysis, the orbital interactions of metal to gallium, and the partial atomic charges were analysed. From the EDA analysis, various parameters like ΔEPauli, ΔEorb and ΔEelstat were calculated for the transition metal to GaX bonds. And we have predicted the increasing order of TM, Pd < Ni < Pt. We have studied the formation of complexes [(CO)3TM(GaX)] via five-member coordinated transition state and we have found that the complexes are feasible.