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

Эта публикация цитируется в 3 статьях

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

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

Аннотация: 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.

Ключевые слова: equilibrium molecular structure, 5-fluorouracil, gas-phase electron diffraction, coupled-cluster computation, substitution effects in uracil derivatives.

Язык публикации: английский

DOI: 10.1016/j.mencom.2020.09.036

	*Дополнительные материалы:*
		Supplementary_data_1.pdf	734.3 Kb