The conductor‐like polarizable continuum model study of indenyl effect on the ligand substitution reaction in the (η5‐C9H7)Co(CO)2 complex

Abstract

AbstractIn the present article, utilizing the mPW1PW91 functional, quantum chemical computations were applied to find the impact of indenyl on the ligand substitution reaction in the (η5‐C9H7)Co(CO)2 complex. The solvent impacts were surveyed utilizing the self‐consistent reaction field theory based on the conductor‐like polarizable continuum model. Six aprotic and protic solvents were selected. Co–C and Co–P bond distances changes in the reactant and product complexes were illustrated. The thermodynamic parameters of carbonyl ligand substitution reactions in the (η5‐C5H5)Co(CO)2 and (η5‐C9H7)Co(CO)2 complexes were calculated in the gas and solution phases. Also, rate constant values of these reactions were calculated within 300−1200 K utilizing transition state theory based on the statistical thermodynamics in the gas phase. The computed relative rate constant values (kr) indicated good compatibility with the experimental value in a similar reaction.