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Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations

Ekaterina Petrovna Altova 1, 2
Ekaterina Petrovna Altova
, 
Anatoly Nikolaevich Rykov 1
Anatoly Nikolaevich Rykov
, 
Natalja Yuryevna Vogt 1, 2
Natalja Yuryevna Vogt
, 
Igor Fedorovich Shishkov 1
Igor Fedorovich Shishkov
10.1016/j.mencom.2021.01.025
Published 2020-12-30
Communication , Volume 31, Issue 1, 81-83
5
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Altova E. P. et al. Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations // Mendeleev Communications. 2020. Vol. 31. No. 1. pp. 81-83.
GOST all authors (up to 50) Copy
Altova E. P., Rykov A. N., Vogt N. Y., Shishkov I. F. Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations // Mendeleev Communications. 2020. Vol. 31. No. 1. pp. 81-83.
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TY - JOUR
DO - 10.1016/j.mencom.2021.01.025
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.01.025
TI - Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations
T2 - Mendeleev Communications
AU - Altova, Ekaterina Petrovna
AU - Rykov, Anatoly Nikolaevich
AU - Vogt, Natalja Yuryevna
AU - Shishkov, Igor Fedorovich
PY - 2020
DA - 2020/12/30
PB - Mendeleev Communications
SP - 81-83
IS - 1
VL - 31
ER -
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@article{2020_Altova,
author = {Ekaterina Petrovna Altova and Anatoly Nikolaevich Rykov and Natalja Yuryevna Vogt and Igor Fedorovich Shishkov},
title = {Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations},
journal = {Mendeleev Communications},
year = {2020},
volume = {31},
publisher = {Mendeleev Communications},
month = {Dec},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.01.025},
number = {1},
pages = {81--83},
doi = {10.1016/j.mencom.2021.01.025}
}
MLA
Cite this
MLA Copy
Altova, Ekaterina Petrovna, et al. “Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations.” Mendeleev Communications, vol. 31, no. 1, Dec. 2020, pp. 81-83. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.01.025.

Keywords

coupled-cluster computations
equilibrium molecular structures
gas-phase electron diffraction
orotic acid
pseudo-conformer model
syn and anti conformers

Abstract

The accurate equilibrium structures of planar anti and syn orotic acid conformers with different positions of the carboxyl group with respect to the C=C bond were determined from gas-phase electron diffraction data using the dynamic model and taking into account anharmonic vibrational corrections calculated with ab initio force field. The high accuracy of coupled-cluster computations was exploited in the analysis of structural effects due to electron-acceptor substituents.

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