How can the Cross-Link Adducts Formed by Novel Trans Platinum Drug be Influenced by Hydrogen Bond

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2006,（11）
• 页码范围: 1514-1522
• 页数: 9页
• 语种: 英文

摘要

A systematic quantum chemical characterization of intrinsic structure, energies and spectral properties of all the studed cross-link adducts formed by the novel trans platinum with thiazole ligand has been carried out at B3LYP/6-31G* level of theory with the Lanl2dz pseudo potential basis set for the Pt atom.Special attention has been paid to the relative stability of these complexes and the factors that probably alter the order of the relative stability. The imporant influence of hydrogen bond on the structures, the energies and the spectral property was revealed. Other factors that contribute to relative stability including solvation effect, entropy and electronic delocalization energywere taken into account. The stability energy of the whole complex, and the interaction energy between two purinebases and the [Pt-(NH3)thiazole]2+ group were adopted to study the interplay among subsystems and their contribution to relative stability of all thestudied cross-link model. Finally, basic spectral properties of these complexesincludingH(8) chemical shifts of all the studied complexes and the VCD (vibrational circular dichroism) spectra of two pairs of GG chelate enantiomers, were provided in order to define the structure of the most possible duplex bearing novel trans platinum drug lesions.