Vibrational spectra of 5-halogenouracils - part II - solids

被引：31

作者：

Dobrosz-Teperek, K

Zwierzchowska, Z

Lewandowski, W

Bajdor, K

Dobrowolski, JC

Mazurek, AP

机构：

[1] Agr Univ Warsaw, SGGW, Dept Gen Chem, PL-02528 Warsaw, Poland

[2] Ind Chem Res Inst, PL-01793 Warsaw, Poland

[3] Drug Inst, PL-00725 Warsaw, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 471卷 / 1-3期

关键词：

ab initio; 5-bromouracil; 5-chlorouracil; 5-fluorouracil; 5-halogenouracils; 5-iodouracil; FTIR; FTRaman; MP2; uracil;

D O I：

10.1016/S0022-2860(98)00395-0

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：

The selected regions of FTIR and FTRaman spectra of polycrystalline uracil and all 5-halogenouracils are compared and interpreted in view of their crystal structures, and ab initio HF and MP2 calculations. The linear correlation between frequencies (both experimental and theoretical) as well as theoretical IR intensities and theoretical Raman activities, and the electronegativity, Cartledge ionic potential, and inverse mass of the halogen was tested for all studied modes. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：115 / 125

页数：11

共 45 条

[1] Neutron inelastic scattering, optical spectroscopies and scaled quantum mechanical force fields for analyzing the vibrational dynamics of pyrimidine nucleic acid bases .1. Uracil [J].