Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives

被引：38

作者：

Alcolea Palafox, M. ^{[2
]}

Tardajos, G. ^{[2
]}

Guerrero-Martinez, A. ^{[2
]}

Vats, J. K. ^{[1
]}

Joe, Hubert ^{[3
]}

Rastogi, V. K. ^{[1
]}

机构：

[1] CCS Univ, Dept Phys, Meerut 250004, Uttar Pradesh, India

[2] Univ Complutense, Fac Ciencias Quim, Dept Quim Fis 1, E-28040 Madrid, Spain

[3] Univ Kerala, Dept Phys, Mar Ivanios Coll, Trivandrum 695581, Kerala, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2010年 / 75卷 / 04期

关键词：

5-Substituted uracil; IR and Raman spectra; Vibrational wavenumbers; Geometry; DENSITY-FUNCTIONAL COMPUTATIONS; NUCLEIC-ACID CONSTITUENTS; HYDROGEN-BONDED COMPLEXES; FT-RAMAN SPECTRA; VIBRATIONAL-SPECTRA; MATRIX-ISOLATION; AB-INITIO; INFRARED-SPECTRA; MOLECULAR-GEOMETRY; ANTITUMOR-ACTIVITY;

D O I：

10.1016/j.saa.2009.12.042

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The effects on the geometry structure, atomic charges and vibrational wavenumbers of the main different substituents in the 5th position of the uracil ring were analysed, and relationships were established. The 5-monosubstituted derivatives studied were 5-XU (X = F, Cl, Br, I, CH3, NH2, NO2). The geometry and vibrational wavenumbers were determined in these molecules. The FT-IR and Raman spectra were studied with the support of B3LYP calculations using several basis sets. Several general conclusions were underlined. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1261 / 1269

页数：9

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