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., 2020, Volume 30, Issue 5,Pages <nobr>660

This article is cited in 3 papers

Communications

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

N. Vogt^ab, D. N. Ksenafontov^a, D. S. Savelev^b, A. N. Rykov^a

^a Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^b Section of Chemical Information Systems, University of Ulm, Ulm, Germany

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.

Language: English

DOI: 10.1016/j.mencom.2020.09.036

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