CARBOPLATIN VERSUS CISPLATIN - DENSITY-FUNCTIONAL APPROACH TO THEIR MOLECULAR-PROPERTIES

被引：26

作者：

TORNAGHI, E

ANDREONI, W

CARLONI, P

HUTTER, J

PARRINELLO, M

机构：

[1] IBM CORP,DIV RES,ZURICH RES LAB,CH-8803 RUSCHLIKON,SWITZERLAND

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

[3] MAX PLANCK INST FESTKORPERFORSCH,D-70569 STUTTGART,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 246卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(95)01099-2

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：

Carboplatin is a platinum-based drug in common clinical use. Here we present the first ab initio calculation of its molecular properties, namely structural, electronic and vibrational. Comparison of the calculated molecular structure with experimental data taken in the solid phase shows quite good agreement. Comparison of our results on its parent complex, cisplatin, is particularly instructive. Unlike the chlorine ligands in cisplatin, the substituting dicarboxylate strongly participates in the chemically active orbitals.

引用

页码：469 / 474

页数：6

共 14 条

[1] BORN-OPPENHEIMER MOLECULAR-DYNAMICS SIMULATIONS OF FINITE SYSTEMS - STRUCTURE AND DYNAMICS OF (H2O)2 [J].