Tautomeric equilibria of 2-pyridone/2-hydroxypyridine. Ab initio coupled cluster calculations with first-order correlation orbitals

Ludwik Adamowicz

doi:10.1016/S0009-2614(89)87034-4

Tautomeric equilibria of 2-pyridone/2-hydroxypyridine. Ab initio coupled cluster calculations with first-order correlation orbitals

Ludwik Adamowicz

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Abstract

Tautomeric equilibria of the 2-pyridone/2-hydroxypyridine are studied using the coupled-cluster method with single, double, and triple excitations. The 0 K total energy difference is estimated to be 3.5 kcal/mol in favor of the hydroxy form.

Original language	English (US)
Pages (from-to)	73-78
Number of pages	6
Journal	Chemical Physics Letters
Volume	161
Issue number	1
DOIs	https://doi.org/10.1016/S0009-2614(89)87034-4
State	Published - Sep 1 1989

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(89)87034-4

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title = "Tautomeric equilibria of 2-pyridone/2-hydroxypyridine. Ab initio coupled cluster calculations with first-order correlation orbitals",

abstract = "Tautomeric equilibria of the 2-pyridone/2-hydroxypyridine are studied using the coupled-cluster method with single, double, and triple excitations. The 0 K total energy difference is estimated to be 3.5 kcal/mol in favor of the hydroxy form.",

author = "Ludwik Adamowicz",

year = "1989",

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doi = "10.1016/S0009-2614(89)87034-4",

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T1 - Tautomeric equilibria of 2-pyridone/2-hydroxypyridine. Ab initio coupled cluster calculations with first-order correlation orbitals

AU - Adamowicz, Ludwik

PY - 1989/9/1

Y1 - 1989/9/1

N2 - Tautomeric equilibria of the 2-pyridone/2-hydroxypyridine are studied using the coupled-cluster method with single, double, and triple excitations. The 0 K total energy difference is estimated to be 3.5 kcal/mol in favor of the hydroxy form.

AB - Tautomeric equilibria of the 2-pyridone/2-hydroxypyridine are studied using the coupled-cluster method with single, double, and triple excitations. The 0 K total energy difference is estimated to be 3.5 kcal/mol in favor of the hydroxy form.

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U2 - 10.1016/S0009-2614(89)87034-4

DO - 10.1016/S0009-2614(89)87034-4

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Tautomeric equilibria of 2-pyridone/2-hydroxypyridine. Ab initio coupled cluster calculations with first-order correlation orbitals

Abstract

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