Determination of the relative stability of fluorocytosine tautomers with single and double excitation coupled-cluster (CCSD) method

Ludwik Adamowicz

doi:10.1016/0009-2614(88)85202-3

Determination of the relative stability of fluorocytosine tautomers with single and double excitation coupled-cluster (CCSD) method

Ludwik Adamowicz

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Abstract

First-order correlation orbitals are generated for different tautomeric forms of the 5-fluorocytosine molecule and used to perform coupled-cluster calculations. It is determined that the population of the most stable hydroxy-amino tautomer should out-number that of the next most stable keto-amino form by a factor of 2500 in the gas phase at room temperature.

Original language	English (US)
Pages (from-to)	147-152
Number of pages	6
Journal	Chemical Physics Letters
Volume	153
Issue number	2-3
DOIs	https://doi.org/10.1016/0009-2614(88)85202-3
State	Published - Dec 9 1988

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(88)85202-3

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title = "Determination of the relative stability of fluorocytosine tautomers with single and double excitation coupled-cluster (CCSD) method",

abstract = "First-order correlation orbitals are generated for different tautomeric forms of the 5-fluorocytosine molecule and used to perform coupled-cluster calculations. It is determined that the population of the most stable hydroxy-amino tautomer should out-number that of the next most stable keto-amino form by a factor of 2500 in the gas phase at room temperature.",

author = "Ludwik Adamowicz",

note = "Funding Information: This researchw as supportedb y a grant from the National Cancer Institute.",

year = "1988",

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doi = "10.1016/0009-2614(88)85202-3",

language = "English (US)",

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T1 - Determination of the relative stability of fluorocytosine tautomers with single and double excitation coupled-cluster (CCSD) method

AU - Adamowicz, Ludwik

N1 - Funding Information: This researchw as supportedb y a grant from the National Cancer Institute.

PY - 1988/12/9

Y1 - 1988/12/9

N2 - First-order correlation orbitals are generated for different tautomeric forms of the 5-fluorocytosine molecule and used to perform coupled-cluster calculations. It is determined that the population of the most stable hydroxy-amino tautomer should out-number that of the next most stable keto-amino form by a factor of 2500 in the gas phase at room temperature.

AB - First-order correlation orbitals are generated for different tautomeric forms of the 5-fluorocytosine molecule and used to perform coupled-cluster calculations. It is determined that the population of the most stable hydroxy-amino tautomer should out-number that of the next most stable keto-amino form by a factor of 2500 in the gas phase at room temperature.

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U2 - 10.1016/0009-2614(88)85202-3

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VL - 153

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2-3

ER -

Determination of the relative stability of fluorocytosine tautomers with single and double excitation coupled-cluster (CCSD) method

Abstract

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