STRUCTURE AND BONDING IN CISPLATIN AND OTHER PT(II) COMPLEXES

被引：86

作者：

CARLONI, P

ANDREONI, W

HUTTER, J

CURIONI, A

GIANNOZZI, P

PARRINELLO, M

机构：

[1] UNIV FLORENCE, DEPT CHEM, I-50100 FLORENCE, ITALY

[2] SCUOLA NORMALE SUPER PISA, I-56126 PISA, ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 234卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(94)01488-H

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a theoretical investigation of the structural and electronic properties of cisplatin, transplatin and water-substituted cisplatin complexes, based on the density-functional theory in the gradient-corrected local density approximation and within the pseudopotential scheme. Vibrational properties for cisplatin and transplatin are also calculated. Our results are in very good agreement with available structural and spectroscopic data. New information is obtained about the intramolecular bonding in the water-substituted cisplatin species, which are believed to be fundamental intermediates in the interaction between cisplatin and DNA.

引用

页码：50 / 56

页数：7

共 34 条

[1] FAR-INFRARED SPECTRA OF SOME SQUARE-PLANAR COMPLEXES (PTX2L2) )X EQUALS CL OR BR) . INFLUENCE OF L UPON PLATINUM-HALOGEN STRETCHING FREQUENCY + ITS RELATION TO TRANS-EFFECT [J].