Solvent Effects on the Structure And Spectroscopic Properties of the Second-Generation Anticancer Drug Carboplatin: A Theoretical Insight

Abstract

In this investigation, the structural, electronic, and spectroscopic properties of the anticancer active molecule, carboplatin, were investigated in gas and solution phases. Based on the polarizable continuum model (PCM), the solvent effect on the structural parameters, frontier orbital energies, and spectroscopic parameters of the complex were explored. The results specify that the solvent polarity plays a significant role in the properties of the complex. The calculated vibrational frequencies were employed to decide the types of molecular motions related with each of the experimental bands observed. The nonlinear optical properties of the complex reveal that changes induced in the solvents have a small effect on the hyperpolarizability.