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ЖУРНАЛЫ // Mendeleev Communications // Архив

Mendeleev Commun., 2021, том 31, выпуск 1, страницы 81–83 (Mi mendc841)

Эта публикация цитируется в 5 статьях

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


Аннотация: 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.

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

Язык публикации: английский

DOI: 10.1016/j.mencom.2021.01.025



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