Quantum Chemical Study of the Effect of Solvent on Structure, Electronic Properties, and Electronic Spectrum of the Carbyne Complex trans-[ClRu(PH3)4(≡C–CH=CMe2)]2+

This study investigates the effect of six different solvents (chloroform, tetrahydrofuran, dichloroethane, acetone, ethanol, and methanol) on the structure, dipole moment, frontier orbitals energies, reactivity parameters, and electronic spectrum of the carbyne complex trans-[ClRu(PH3)4(≡C–CH=CMe2)]2+ using B3LYP* quantum mechanical calculations. The Conductor-like Polarizable Continuum Model (CPCM) is used for calculation in solution phase. The PCM calculations are accompanied with SMD-Coulomb atomic radii. The effect of solvent on the dipole moment, energies of frontier orbitals, and wavenumber of the most intense electronic transition (λmax) of this complex is studied. The relationships between these parameters and solvent polarity functions including both the dielectric constant (ε) and refractive index (nD) of the liquid medium are investigated. Correlations of the calculated λmax with the Kirkwood–Bauer–Magat equation (KBM) and improved form of this equation are also studied. The natural transition orbitals (NTOs) are used for illustrating the nature of the most intense electronic transition in the studied complex.