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

Abstract

A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH 3 ) 2 Cl 2 ]) 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.

Cisplatin under oriented external electric fields: A deeper insight into electrochemotherapy at the molecular level

“…In the field‐free state, cisplatin possesses a C s ‐symmetric structure, where the bond length of Pt‐Cl and Pt‐N bonds are 2.373 and 2.075 Å, while φ , θ , and ρ angles are 93.3°, 89.6°, and 88.6°, respectively. These calculated bond lengths and bond angles for cisplatin are in good agreement with the experimental data taken from averaging the values for α ‐ and β ‐polymorphs of cisplatin, 47,48 in which the Pt‐Cl and Pt‐N bond lengths are 2.318 and 2.054 Å, while φ , θ , and ρ angles are 91.9°, 90.2°, and 88.9°, respectively. Under the imposed OEEFs, this drug always preserves a square‐planar structure with C s symmetry.…”

Platinum and Palladium Polyamine Complexes as Anticancer Agents: The Structural Factor

“…Cisplatin, in particular, has been extensively studied as to its conformational preferences, mainly by infrared and Raman techniques. ree conformers have been identi�ed-only one is stable at physiological conditions [260,261,[339][340][341]-as well as two polymorphic species, and [342]. A combined infrared, Raman, and INS study of cisplatin, in turn, has allowed the complete assignment of the vibrational features of the drug, through the observation of the whole spectral window of interest [305].…”

Structural and Electronic Properties of Cis-platin Metal Complex: B3LYP-SDD/DFT Calculations

“…Cis-platin was first discovered and synthesized by Peyrone in 1844but, unfortunately, its biological activity was discovered much late by Rosenberg and et al,its represented the first inorganic metal complex compound introduced in clinical using for the treatment of the cancer [1][2][3][4][5]. Cis-platin remains in the middle of the most widely used platin chemotherapeutics, with particular effectiveness in the treatment of cancer.The pharmacodynamics properties of Cis-platin can also be modified in a markedly diverse way by targeting biological substrates distinct from DNA.. Cisplatin is a prototype of several thousand platinum [6][7][8][9][10][11][12]. 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.…”