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Mendeleev Communications, 2020, Volume 30, Issue 5, Pages 660–662
DOI: https://doi.org/10.1016/j.mencom.2020.09.036 (Mi mendc1285) 		 
This article is cited in 3 scientific papers (total in 3 papers)

Communications

Molecular structure of 5-fluorouracil from gas-phase electron diffraction data and quantum-chemical calculations

N. Vogtab, D. N. Ksenafontova, D. S. Savelevb, A. N. Rykova

a Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
b Section of Chemical Information Systems, University of Ulm, Ulm, Germany
Full-text PDF (281 kB) Citations (3)
DOI: https://doi.org/10.1016/j.mencom.2020.09.036
Abstract: The accurate equilibrium molecular structure of a canonical tautomer of 5-fluorouracil was determined by electron diffraction taking into account anharmonic vibrational corrections calculated with ab initio force field. This structure was applied to benchmark the results of CCSD(T) computations used for the analysis of substitution effects in uracil derivatives.
Keywords: equilibrium molecular structure, 5-fluorouracil, gas-phase electron diffraction, coupled-cluster computation, substitution effects in uracil derivatives.
Document Type: Article
Language: English
Supplementary materials:
Supplementary_data_1.pdf (734.3 Kb)


Citation: N. Vogt, D. N. Ksenafontov, D. S. Savelev, A. N. Rykov, “Molecular structure of 5-fluorouracil from gas-phase electron diffraction data and quantum-chemical calculations”, Mendeleev Commun., 30:5 (2020), 660–662
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  • https://www.mathnet.ru/eng/mendc/v30/i5/p660
    • This publication is cited in the following 3 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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