Abstract
A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms. All the initially chosen conformations were found to converge to the global minimum conformation of C2v symmetry with H atoms lying in the coordination plane and pointing to the Cl atoms. The computational results were compared with the newest experimental structural data and with the vibrational spectroscopic data for cisplatin, obtained by other workers. The chosen level of theory was found to describe satisfactory the molecular structure (r. m. s. of the relative deviations ≤ 6%) and the harmonic vibrational frequencies (r. m. s. of the relative deviations ≤ 5%) of cisplatin.
Highlights
Cisplatin (cis-diamminedichloroplatinum(II)) is the first inorganic compound introduced in clinical use for the treatment of cancer [1,2,3,4]
A Density Functional Theory (DFT) conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 Effective Core Potential [20] (ECP) basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms
Cisplatin molecule has been studied at different levels of theory using the Effective Core Potential [20] (ECP) approximation: Hartree-Fock (HF) [2124], Møler-Plesset (MP) [22,23] and Density Functional Theory (DFT) [22,23,24,25], as well as by the all-electron DFT approach [26]
Summary
Cisplatin (cis-diamminedichloroplatinum(II)) is the first inorganic compound introduced in clinical use for the treatment of cancer [1,2,3,4]. Quantum-chemical studies of the molecular and electronic structure, and prediction of spectroscopic characteristics of pharmacologically active compounds, have always been challenging for computational chemists Such data are quite useful for better understanding the reactivity of the drugs with physiological target molecules. Weller et al [31] published a re-examination of the crystal structure of cisplatin, and showed that it exists in two polymorphic modifications They found, inter alia, that the values of the Pt-N bond lengths were underestimated in the earlier study. Weller et al firstly located the positions of the hydrogen atoms by neutron powder diffraction, revealing the orientation of the NH3 groups with respect to the coordination plane
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