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Mendeleev Communications, 2021, Volume 31, Issue 1, Pages 81–83
DOI: https://doi.org/10.1016/j.mencom.2021.01.025 (Mi mendc841) 		 
This article is cited in 5 scientific papers (total in 5 papers)

Communications

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

E. P. Altovaab, A. N. Rykova, N. Vogtab, I. F. Shishkova

a Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
b Section of Chemical Information Systems, University of Ulm, Ulm, Germany
Full-text PDF (326 kB) Citations (5) Supplementary materials
DOI: https://doi.org/10.1016/j.mencom.2021.01.025
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.
Keywords: equilibrium molecular structures, syn and anti conformers, pseudo-conformer model, orotic acid, gas-phase electron diffraction, coupled-cluster computations.
Bibliographic databases:
Document Type: Article
Language: English
Supplementary materials:
Supplementary_data_1.pdf (951.0 Kb)


Citation: E. P. Altova, A. N. Rykov, N. Vogt, I. F. Shishkov, “Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations”, Mendeleev Commun., 31:1 (2021), 81–83
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    • This publication is cited in the following 5 articles:
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