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., 2021, Volume 31, Issue 1,Pages <nobr>81

This article is cited in 5 papers

Communications

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

E. P. Altova^ab, A. N. Rykov^a, N. Vogt^ab, I. F. Shishkov^a

^a Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^b Section of Chemical Information Systems, University of Ulm, Ulm, Germany

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.

Language: English

DOI: 10.1016/j.mencom.2021.01.025

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