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

[21] Vibrational spectra of 5-halogenouracils - part II - solids [J].

Dobrosz-Teperek, K ;

Zwierzchowska, Z ;

Lewandowski, W ;

Bajdor, K ;

Dobrowolski, JC ;

Mazurek, AP .

JOURNAL OF MOLECULAR STRUCTURE, 1998, 471 (1-3) :115-125

[22] Ar-matrix IR spectra of 5-halouracils interpreted by means of DFT calculations [J].

Dobrowolski, JC ;

Rode, JE ;

Kolos, R ;

Jamróz, MH ;

Bajdor, K ;

Mazurek, AP .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (10) :2167-2182

[23] CRYSTAL AND MOLECULAR-STRUCTURE OF 5-FLUOROURACIL [J].

FALLON, L .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1973, 29 (NOV15) :2549-2556

[24] Detection of 5-fluorouracil in saliva using surface-enhanced Raman spectroscopy [J].

Farquharson, S ;

Gift, AD ;

Shende, C ;

Maksymiuk, P ;

Inscore, FE ;

Murran, J .

VIBRATIONAL SPECTROSCOPY, 2005, 38 (1-2) :79-84

[25] THE MOLECULAR-STRUCTURE OF URACIL - AN ELECTRON-DIFFRACTION STUDY [J].

FERENCZY, G ;

HARSANYI, L ;

ROZSONDAI, B ;

HARGITTAI, I .

JOURNAL OF MOLECULAR STRUCTURE, 1986, 140 (1-2) :71-77

[26]

Frisch MJ, 2003, GAUSSIAN 03 REVISION

[27] Analysis of the chemotherapy drug 5-fluorouracil and its metabolites by surface-enhanced Raman spectroscopy [J].

Gift, AD ;

Shende, C ;

Inscore, FE ;

Farquharson, S .

SMART MEDICAL AND BIOMEDICAL SENSOR TECHNOLOGY II, 2004, 5588 :70-77

[28] FOURIER TRANSFORM-INFRARED SPECTROSCOPIC STUDY OF URACIL DERIVATIVES AND THEIR HYDROGEN-BONDED COMPLEXES WITH PROTON DONORS .1. MONOMER INFRARED ABSORPTIONS OF URACIL AND SOME METHYLATED URACILS IN ARGON MATRICES [J].

GRAINDOURZE, M ;

SMETS, J ;

ZEEGERSHUYSKENS, T ;

MAES, G .

JOURNAL OF MOLECULAR STRUCTURE, 1990, 222 (3-4) :345-364

[29] FT-IR SPECTROSCOPIC STUDY OF URACIL DERIVATIVES AND THEIR HYDROGEN-BONDED COMPLEXES WITH PROTON DONORS .3. HYDROGEN-BONDING OF URACILS WITH H2O IN ARGON MATRICES [J].

GRAINDOURZE, M ;

GROOTAERS, T ;

SMETS, J ;

ZEEGERSHUYSKENS, T ;

MAES, G .

JOURNAL OF MOLECULAR STRUCTURE, 1991, 243 (1-2) :37-60

[30] FT-IR SPECTROSCOPIC STUDY OF URACIL DERIVATIVES AND THEIR HYDROGEN-BONDED COMPLEXES WITH PROTON DONORS .2. MONOMER IR ABSORPTIONS OF THIOURACILS AND 5-HALOGENO-URACILS IN ARGON MATRICES [J].

GRAINDOURZE, M ;

GROOTAERS, T ;

SMETS, J ;

ZEEGERSHUYSKENS, T ;

MAES, G .

JOURNAL OF MOLECULAR STRUCTURE, 1990, 237 :389-410

← 1 2 3 4 5 6 7 8 9 10 →