Abstract
In this study, using the B3LYP* method, quantum chemical computations were applied for analyzing the effects of solvent on the electronic spectrum features of the (OC)5Cr=(OEt)(Ph) complex. The effects of solvent were studied by means of the self-consistent reaction field theory (SCRF) on the basis of the Polarizable Continuum Model (PCM). The relations between the dipole moment values and solvent polarity functions including both the dielectric constant (e) and refractive index (nD) corresponding to the aqueous media, were studied. The most intensity electronic transition of the complex (λmax) was determined in gas and solution phases. The relations between λmax values and the Kirkwood–Bauer–Magat equation (KBM) derived from this equation were studied. The natural transition orbitals (NTOs) was utilized for illustration of the nature of the most intensity electronic transition in the examined complex. Also, Linear solvation energy relationship of Kamlet–Taft was rationalized solvent have influence on the λmax values. Hyperpolarizability values of this complex were calculated in gas and solution phases and their correlations with solvent polarity functions were illustrated.
Published Version
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