Abstract
In this paper, using the mPW1PW91 functional, quantum chemical calculations were employed to explore the effect of solvent on structure, electronic, reactivity, and 31P NMR chemical shift values of a rhenabenzyne complex. The solvent effects were examined using the self-consistent reaction field theory (SCRF) based on the conductor-like polarizable continuum model (CPCM). Aprotic and protic solvents were also selected. The correlations of the dipole moment and polarizability values with solvent polarity functions including both the dielectric constant (ε) and refractive index (nD) of the liquid medium were illustrated further. Fukui function and dual descriptor were used to reveal the study favorable site of electrophilic attack.
Published Version
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