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

共 103 条

[51] Synthesis, characterization and antitumour activity of 5-chlorouracil and 5-chlorouracil-histidine complexes with some metal(III) ions [J].

Narang, KK ;

Singh, VP ;

Bhattacharya, D .

SYNTHESIS AND REACTIVITY IN INORGANIC AND METAL-ORGANIC CHEMISTRY, 1998, 28 (01) :37-49

[52] Infrared matrix isolation spectra of 1-methyluracil revised assignment based on the Hartree-Fock and post-Hartree-Fock studies [J].

Nowak, MJ ;

Lapinski, L ;

Bienko, DC ;

Michalska, D .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1997, 53 (06) :855-865

[53] Bactericidal effect of combinations of antibiotic and antineoplastic agents against Staphylococcus aureus and Escherichia coli [J].

Nyhlén, A ;

Ljungberg, B ;

Nilsson-Ehle, I ;

Odenholt, I .

CHEMOTHERAPY, 2002, 48 (02) :71-77

[54] Binding of 5-bromouracil-containing S/MAR DNA to the nuclear matrix [J].

Ogino, H ;

Fujii, M ;

Satou, W ;

Suzuki, T ;

Michishita, E ;

Ayusawa, D .

DNA RESEARCH, 2002, 9 (01) :25-29

[55] Tautomerism of 1-methyl derivatives of uracil, thymine, and 5-bromouracil.: Is tautomerism the basis for the mutagenicity of 5-bromouridine? [J].

Orozco, M ;

Hernández, B ;

Luque, FJ .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (26) :5228-5233

[56] CRYSTAL STRUCTURE OF THYMINE [J].

OZEKI, K ;

SAKABE, N ;

TANAKA, J .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1969, B 25 :1038-&

[57] FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil [J].

Palafox, M. Alcolea ;

Tardajos, G. ;

Guerrero-Martinez, A. ;

Rastogi, V. K. ;

Mishra, D. ;

Ojha, S. P. ;

Kiefer, W. .

CHEMICAL PHYSICS, 2007, 340 (1-3) :17-31

[58] The hydration effect on the uracil frequencies: an experimental and quantum chemical study [J].

Palafox, MA ;

Iza, N ;

Gil, M .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 585 :69-92

[59] Accurate scaling of the vibrational spectra of aniline and several derivatives [J].

Palafox, MA ;

Núñez, JL ;

Gil, M .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 593 :101-131

[60] Quantum chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives [J].

Palafox, MA ;

Rastogi, VK .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2002, 58 (03) :411-440

← 1 2 3 4 5 6 7 8 9 10 →