Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations
Publication type: Journal Article
Publication date: 2021-01-01
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
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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Altova E. P. et al. Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations // Mendeleev Communications. 2021. Vol. 31. No. 1. pp. 81-83.
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Altova E. P., RYKOV A. N., Vogt N., Shishkov I. F. Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations // Mendeleev Communications. 2021. Vol. 31. No. 1. pp. 81-83.
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TY - JOUR
DO - 10.1016/j.mencom.2021.01.025
UR - https://doi.org/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 P
AU - RYKOV, A. N.
AU - Vogt, Natalja
AU - Shishkov, Igor F.
PY - 2021
DA - 2021/01/01
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 81-83
IS - 1
VL - 31
SN - 0959-9436
SN - 1364-551X
ER -
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BibTex (up to 50 authors)
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@article{2021_Altova,
author = {Ekaterina P Altova and A. N. RYKOV and Natalja Vogt and Igor F. Shishkov},
title = {Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {jan},
url = {https://doi.org/10.1016/j.mencom.2021.01.025},
number = {1},
pages = {81--83},
doi = {10.1016/j.mencom.2021.01.025}
}
Cite this
MLA
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Altova, Ekaterina P., et al. “Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations.” Mendeleev Communications, vol. 31, no. 1, Jan. 2021, pp. 81-83. https://doi.org/10.1016/j.mencom.2021.01.025.