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

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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 languageEnglish (US)
Pages (from-to)147-152
Number of pages6
JournalChemical Physics Letters
Volume153
Issue number2-3
DOIs
StatePublished - Dec 9 1988

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Flucytosine
tautomers
Gases
vapor phases
orbitals
Molecules
room temperature
excitation
molecules
Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

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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",
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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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