TAUTOMERIC EQUILIBRIUM OF 2-HYDROXYPYRIDINE 2-PYRIDONE - DOES A THEORETICAL EXPERIMENTAL DISCREPANCY EXIST

被引：36

作者：

PARCHMENT, OG ^{[1
]}

BURTON, NA ^{[1
]}

HILLIER, IH ^{[1
]}

机构：

[1] UNIV MANCHESTER,MANCHESTER COMP CTR,MANCHESTER M13 9PL,LANCS,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 203卷 / 01期

关键词：

D O I：

10.1016/0009-2614(93)89308-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The free energy difference for the tautomeric equilibrium of 2-hydroxypyridine/2-pyridone is predicted to be up to 5.3 kJ mol-1, by the use of the CCSD, QCISD, and QCISD(T) methods, values close to the experimental estimates of 2-3 kJ mol-1.

引用

页码：46 / 48

页数：3

共 18 条

[1] TAUTOMERIC EQUILIBRIA OF 2-PYRIDONE 2-HYDROXYPYRIDINE - ABINITIO COUPLED CLUSTER CALCULATIONS WITH 1ST-ORDER CORRELATION ORBITALS
ADAMOWICZ, L
[J]. CHEMICAL PHYSICS LETTERS, 1989, 161 (01) : 73 - 78
[2] THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS
AHLRICHS, R
TAYLOR, PR
[J]. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1981, 78 (04) : 315 - 324
[3] COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY
BARTLETT, RJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (05) : 1697 - 1708
[4] ENERGIES AND ALKYLATIONS OF TAUTOMERIC HETEROCYCLIC-COMPOUNDS - OLD PROBLEMS NEW ANSWERS
BEAK, P
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 1977, 10 (05) : 186 - 192
[5] EQUILIBRIUM BETWEEN 2-HYDROXYPYRIDINE AND 2-PYRIDONE IN GAS-PHASE
BEAK, P
FRY, FS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (05) : 1700 - 1702
[6] EQUILIBRATION STUDIES - PROTOMERIC EQUILIBRIA OF 2-HYDROXYPYRIDINES AND 4-HYDROXYPYRIDINES, 2-HYDROXYPYRIMIDINES AND 4-HYDROXYPYRIMIDINES,2-MERCAPTOPYRIDINES AND 4-MERCAPTOPYRIDINES, AND STRUCTURALLY RELATED COMPOUNDS IN GAS-PHASE
BEAK, P
FRY, FS
LEE, J
STEELE, F
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (01) : 171 - 179
[7] PHOTOELECTRON-DETERMINED CORE BINDING-ENERGIES AND PREDICTED GAS-PHASE BASICITIES FOR THE 2-HYDROXYPYRIDINE REVERSIBLE 2-PYRIDONE SYSTEM
BROWN, RS
TSE, A
VEDERAS, JC
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) : 1174 - 1176
[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[9] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) : 716 - +
[10] FRISCH MJ, 1990, GAUSSIAN90

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