The prediction of Raman spectra of platinum(II) anticancer drugs by density functional theory

被引：478

作者：

Michalska, D ^{[1
]}

Wysokinski, R ^{[1
]}

机构：

[1] Wroclaw Univ Technol, Dept Chem, Ul Smoluchowskiego 23, PL-50370 Wroclaw, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 403卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.12.096

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 the method of theoretical calculations of the Raman intensities and the simulated Raman spectra of platinum(II) complexes. Theoretical Raman spectra of the anticancer agents: cisplatin (1), carboplatin (2), cis-[Pt(orotato)(NH3)(2)] (3), cis-[PtCl2(NH3)(2-picoline)], ZD0473 (4), and the two transient species of 4 (the hydrolysis products) were calculated by density functional mPWIPW method with several basis sets. For comparison, the experimental Raman spectra of compounds 1-3 were measured. The clear-cut assignment of the Pt-ligand vibrations in the Raman spectra of the investigated compounds has been made on the basis of the calculated potential energy distribution. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：211 / 217

页数：7

共 35 条

[11] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].

FRISCH, MJ ;

POPLE, JA ;

BINKLEY, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269

[12] Density functional theory and surface enhanced Raman Spectroscopy characterization of novel platinum drugs [J].

Giese, B ;

Deacon, GB ;

Kuduk-Jaworska, J ;

McNaughton, D .

BIOPOLYMERS, 2002, 67 (4-5) :294-297

[13] A BENCHMARK VIBRATIONAL POTENTIAL SURFACE - GROUND-STATE BENZENE [J].

GOODMAN, L ;

OZKABAK, AG ;

THAKUR, SN .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (23) :9044-9058

[14]

HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI [10.1063/1.448800, 10.1063/1.448799]

[15]

HENDRA P, 1991, FOURIER TRANSFORM RA, pCH6

[16] THEORETICAL-STUDY OF THE VIBRATIONAL-SPECTRA OF THE TRANSITION-METAL CARBONYLS M(CO)(6) [M=CR, MO, W], M(CO)(5) [M=FE, RU, OS], AND M(CO)(4) [M=NI, PD, PT] [J].

JONAS, V ;

THIEL, W .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (21) :8474-8484

[17] Clinical development of platinum complexes in cancer therapy: an historical perspective and an update [J].

Lebwohl, D ;

Canetta, R .

EUROPEAN JOURNAL OF CANCER, 1998, 34 (10) :1522-1534

[18] Geometry and frequencies of the halothane molecule [J].

Meléndez, FJ ;

Palafox, MA .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 493 :179-185

[19] Molecular structure and bonding in platinum-picoline anticancer complex: Density functional study [J].

Michalska, D ;

Wysokinski, R .

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 2004, 69 (01) :63-72

[20] Troublesome vibrations of aromatic molecules in second-order Moller-Plesset and density functional theory calculations: Infrared spectra of phenol and phenol-OD revisited [J].

Michalska, D ;

Zierkiewicz, W ;

Bienko, DC ;

Wojciechowski, W ;

Zeegers-Huyskens, T .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (38) :8734-8739

← 1 2 3 4 →