The molecular structure of uracil: an electron diffraction study

G. Ferenczy, László Harsányi, Béla Rozsondai, I. Hargittai

Research output: Contribution to journalArticle

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Abstract

The molecular structure of free uracil has been determined by electron diffraction. Planar or nearly planar models fit the experimental data. Differences between the four CN bond lengths as well as those between the two CO bond lengths were assumed from ab initio (4-21) calculations in the electron diffraction analysis. The following bond lengths (rg) and bond angles (rα) were determined; the estimated total errors are parenthesized as expressed in units of the last digit: r(CN)mean 1.399(6), r(CC) 1.462(8), r(CC) 1.343(24), r(CO)mean 1.212(3) Å, C2N1C6 123.2(12), N3C4C5 115.5(18), C4C5C6 119.7(21), C5C6N1 122.1(22), N1C2O8 123.8(14), C5C4O10 124.3(20)°. The structural parameters by electron diffraction are in agreement with those by quantum chemical optimizations (ab initio 4-21, MINDO/3). The bond lengths indicate partial delocalization in the ring.

Original languageEnglish
Pages (from-to)71-77
Number of pages7
JournalJournal of Molecular Structure
Volume140
Issue number1-2
DOIs
Publication statusPublished - 1986

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uracil
Uracil
Bond length
Molecular Structure
Electron diffraction
Molecular structure
molecular structure
electron diffraction
Electrons
Carbon Monoxide
digits
Theoretical Models
optimization
rings

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

The molecular structure of uracil : an electron diffraction study. / Ferenczy, G.; Harsányi, László; Rozsondai, Béla; Hargittai, I.

In: Journal of Molecular Structure, Vol. 140, No. 1-2, 1986, p. 71-77.

Research output: Contribution to journalArticle

Ferenczy, G. ; Harsányi, László ; Rozsondai, Béla ; Hargittai, I. / The molecular structure of uracil : an electron diffraction study. In: Journal of Molecular Structure. 1986 ; Vol. 140, No. 1-2. pp. 71-77.
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