Tautomerism in 5-Bromouracil: Relationships with Other 5-Haloderivatives and Effect of the Microhydration

被引：21

作者：

Alcolea Palafox, M. ^{[2
]}

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

Kumar, Hitesh ^{[1
]}

Kostova, I. ^{[3
]}

Vats, J. 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] Med Univ, Dept Chem, Fac Pharm, Sofia, Bulgaria

来源：

SPECTROSCOPY LETTERS | 2011年 / 44卷 / 04期

关键词：

5-bromouracil; B3LYP; hydration; spectroscopy; tautomerism; uracil derivatives; DENSITY-FUNCTIONAL COMPUTATIONS; FT-RAMAN SPECTRA; HYDROGEN-BONDED COMPLEXES; VIBRATIONAL-SPECTRA; MOLECULAR-GEOMETRY; URACIL DERIVATIVES; AB-INITIO; MATRIX-ISOLATION; ATOMIC CHARGES; PROTON DONORS;

D O I：

10.1080/00387010.2010.524963

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

A comparative analysis on the effect of the water on the molecular structure and spectroscopy of 5-halogenated uracils was carried out. Solvent effects were considered by using a variable number (1-10) of explicit water molecules surrounding the 5-halouracil derivatives in order to simulate the first hydration shell. More than 300 cluster structures with water were analyzed. B3LYP and MP2 quantum chemical methods were used. For cases where literature data are available, the computed values were in good agreement with previous experimental and theoretical studies. Several general conclusions were underlined.

引用

页码：300 / 306

页数：7

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