A DFT/ECP-Small Basis Set Modelling of Cisplatin: Molecular Structure and Vibrational Spectrum

Nicolay I. Dodoff

Acad. R. Tsanev Institute of Molecular Biology, Bulgarian Academy of Sciences, Sofia, Bulgaria.

DOI: 10.4236/cmb.2012.22004                

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 C_2v 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.

Keywords

Cisplatin; DFT Calculations; Basis Set; Effective Core Potential; Molecular Structure; Vibrational Analysis

Conflicts of Interest

The authors declare no conflicts of interest.

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