ON THE TAUTOMERIZATION REACTION 2-PYRIDONE-REVERSIBLE-2-HYDROXYPYRIDINE - AN ABINITIO STUDY

被引：96

作者：

MORENO, M

MILLER, WH

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & CHEM SCI,BERKELEY,CA 94720

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 171卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(90)85249-C

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 reaction 2-pyridine (PY) ⇌ 2-hydroxypyridine (HP) has been studied as a prototype of tautomerism of heteroaromatic compounds. Geometrical structures and relative energies of the two tautomers as well as of the transition state (TS) for the intramolecular hydrogen transfer have been obtained using ab initio methods with different basis sets. Correlation energy is introduced through configuration interaction within a double-zeta basis set plus polarization functions. Analytical second derivatives are also calculated to obtain the harmonic frequencies. © 1990.

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页码：475 / 479

页数：5

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