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

[Display omitted] 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 vibratio...

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Bibliographic Details
Published in:Mendeleev communications 2021-01, Vol.31 (1), p.81-83
Main Authors: Altova, Ekaterina P., Rykov, Anatolii N., Vogt, Natalja, Shishkov, Igor F.
Format: Article
Language:English
Subjects:
coupled-cluster computations
equilibrium molecular structures
gas-phase electron diffraction
orotic acid
pseudo-conformer model
syn and anti conformers
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Summary:[Display omitted] 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.
ISSN:0959-9436
DOI:10.1016/j.mencom.2021.01.025