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

Natalja Yuryevna Vogt 1, 2
Natalja Yuryevna Vogt
, 
Denis Nikolaevich Ksenafontov 1
Denis Nikolaevich Ksenafontov
, 
Denis Sergeevich Savelev 2
Denis Sergeevich Savelev
, 
Anatoly Nikolaevich Rykov 1
Anatoly Nikolaevich Rykov
10.1016/j.mencom.2020.09.036
Published 2020-08-31
Communication , Volume 30, Issue 5, 660-662
4
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Vogt N. Y. et al. Molecular structure of 5-fluorouracil from gas-phase electron diffraction data and quantum-chemical calculations // Mendeleev Communications. 2020. Vol. 30. No. 5. pp. 660-662.
GOST all authors (up to 50) Copy
Vogt N. Y., Ksenafontov D. N., Savelev D. S., Rykov A. N. Molecular structure of 5-fluorouracil from gas-phase electron diffraction data and quantum-chemical calculations // Mendeleev Communications. 2020. Vol. 30. No. 5. pp. 660-662.
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TY - JOUR
DO - 10.1016/j.mencom.2020.09.036
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.09.036
TI - Molecular structure of 5-fluorouracil from gas-phase electron diffraction data and quantum-chemical calculations
T2 - Mendeleev Communications
AU - Vogt, Natalja Yuryevna
AU - Ksenafontov, Denis Nikolaevich
AU - Savelev, Denis Sergeevich
AU - Rykov, Anatoly Nikolaevich
PY - 2020
DA - 2020/08/31
PB - Mendeleev Communications
SP - 660-662
IS - 5
VL - 30
ER -
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@article{2020_Vogt,
author = {Natalja Yuryevna Vogt and Denis Nikolaevich Ksenafontov and Denis Sergeevich Savelev and Anatoly Nikolaevich Rykov},
title = {Molecular structure of 5-fluorouracil from gas-phase electron diffraction data and quantum-chemical calculations},
journal = {Mendeleev Communications},
year = {2020},
volume = {30},
publisher = {Mendeleev Communications},
month = {Aug},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.09.036},
number = {5},
pages = {660--662},
doi = {10.1016/j.mencom.2020.09.036}
}
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Cite this
MLA Copy
Vogt, Natalja Yuryevna, et al. “Molecular structure of 5-fluorouracil from gas-phase electron diffraction data and quantum-chemical calculations.” Mendeleev Communications, vol. 30, no. 5, Aug. 2020, pp. 660-662. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.09.036.

Keywords

5-fluorouracil
coupled-cluster computation
equilibrium molecular structure
gas-phase electron diffraction
substitution effects in uracil derivatives

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.

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