A THEORETICAL-STUDY OF THE INFRARED-SPECTRA OF GUANINE TAUTOMERS

被引：19

作者：

GOULD, IR ^{[1
]}

VINCENT, MA ^{[1
]}

HILLIER, IH ^{[1
]}

机构：

[1] UNIV MANCHESTER,DEPT CHEM,MANCHESTER M13 9PL,LANCS,ENGLAND

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1993年 / 49卷 / 12期

关键词：

D O I：

10.1016/0584-8539(93)80240-B

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The harmonic frequencies, IR intensities and the potential energy distributions of the vibrational modes of the keto and enol tautomers of guanine are calculated at the Hartree-Fock 6-31G** level. The results are compared with the experimental spectra obtained in an argon low temperature matrix. Excellent agreement is found between calculated and experimental frequencies. The use of a potential energy decomposition scheme is shown to allow a comparison with the atomic character of the modes that are inferred from experiment. It is found that optimization without symmetry constraints is necessary to obtain a true minimum on the HF/6-31G** potential energy surface.

引用

页码：1727 / 1734

页数：8

共 22 条

[1]

AMOS RD, 1987, CADPAC CAMBRIDGE ANA

[2] NUCLEIC-ACID BASES STUDIED BY MATRIX-ISOLATION VIBRATIONAL SPECTROSCOPY - URACIL AND DEUTERATED URACILS [J].

BARNES, AJ ;

STUCKEY, MA ;

LEGALL, L .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1984, 40 (05) :419-431

[3] THEORETICAL AND MATRIX-ISOLATION EXPERIMENTAL-STUDY OF THE INFRARED-SPECTRA OF 5-AZAURACIL AND 6-AZAURACIL [J].

FULARA, J ;

NOWAK, MJ ;

LAPINSKI, L ;

LES, A ;

ADAMOWICZ, L .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1991, 47 (05) :595-613

[4] A THEORETICAL-STUDY OF THE INFRARED-SPECTRUM OF URACIL [J].

GOULD, IR ;

VINCENT, MA ;

HILLIER, IH .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1992, (01) :69-71

[5] A NEW THEORETICAL PREDICTION OF THE INFRARED-SPECTRA OF CYTOSINE TAUTOMERS [J].

GOULD, IR ;

VINCENT, MA ;

HILLIER, IH ;

LAPINSKI, L ;

NOWAK, MJ .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1992, 48 (06) :811-818

[6] ACCURATE CALCULATIONS OF THE RELATIVE ENERGIES OF THE TAUTOMERS OF CYTOSINE AND GUANINE [J].

GOULD, IR ;

HILLIER, IH .

CHEMICAL PHYSICS LETTERS, 1989, 161 (02) :185-187

[7] 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

[8] ABINITIO THEORETICAL FREQUENCIES AND INTENSITIES IN THE INTERPRETATION OF INFRARED-SPECTRA [J].

HESS, BA ;

SCHAAD, LJ ;

POLAVARAPU, PL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (16) :4348-4352

[9] ABINITIO CALCULATIONS OF VIBRATIONAL-SPECTRA AND THEIR USE IN THE IDENTIFICATION OF UNUSUAL MOLECULES [J].

HESS, BA ;

SCHAAD, LJ ;

CARSKY, P ;

ZAHRADNIK, R .

CHEMICAL REVIEWS, 1986, 86 (04) :709-730

[10] ALTERNATIVE CALCULATION OF VIBRATIONAL POTENTIAL ENERGY DISTRIBUTION [J].

KERESZTURY, G ;

JALSOVSZKY, G .

JOURNAL OF MOLECULAR STRUCTURE, 1971, 10 (02) :304-+

← 1 2 3 →