Equilibrium geometries of uracil and its C- and N-methylated derivatives

László Harsányi, A. Császár, Pál Császár

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Equilibrium geometries, heats of formation and dipole moments of free uracil (U), 1-methyl-uracil (1-MeU), 3-methyl-uracil (3-MeU), 5-methyl-uracil (5-MeU, thymine), 6-methyl-uracil (6-MeU), 1,3-dimethyl-uracil (1,3-diMeU) and 5,6-dimethyl-uracil (5,6-diMeU) have been determined by semiempirical MINDO/3 calculations using Pulay's force method. Monosubstitutions by the methyl group manifested themselves in mainly local changes in bond distances and angles, while effects of disubstitutions, in good approximation, proved to be additive. Additivity also holds for heats of formation and dipole moments.

Original languageEnglish
Pages (from-to)207-215
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume137
Issue number3-4
DOIs
Publication statusPublished - May 30 1986

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uracil
Uracil
Dipole moment
Derivatives
Geometry
geometry
heat of formation
dipole moments
Hot Temperature
moments
Thymine
thymine
approximation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Equilibrium geometries of uracil and its C- and N-methylated derivatives. / Harsányi, László; Császár, A.; Császár, Pál.

In: Journal of Molecular Structure: THEOCHEM, Vol. 137, No. 3-4, 30.05.1986, p. 207-215.

Research output: Contribution to journalArticle

Harsányi, László ; Császár, A. ; Császár, Pál. / Equilibrium geometries of uracil and its C- and N-methylated derivatives. In: Journal of Molecular Structure: THEOCHEM. 1986 ; Vol. 137, No. 3-4. pp. 207-215.
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