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.
Образец цитирования:
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
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc841
https://www.mathnet.ru/rus/mendc/v31/i1/p81
Эта публикация цитируется в следующих 5 статьяx:
Natalja Vogt, Jean Demaison, Lecture Notes in Chemistry, 111, Equilibrium Structure of Free Molecules, 2023, 293
G. G. Ageev, V. V. Kuznetsov, A. N. Rykov, I. F. Shishkov, “Molecular structure of 1,2,3-triethyldiaziridine: Gas-phase electron diffraction and theoretical calculations”, Mendeleev Commun., 33:4 (2023), 515–518
A. V. Belyakov, V. V. Kuznetsov, N. S. Kormilitsina, G. S. Shimanskaya, A. N. Rykov, A. S. Dmitrenok, Yu. V. Novakovskaya, I. F. Shishkov, “Molecular structure of 3,3-pentamethylenediaziridine in gas and solution phases”, Mendeleev Commun., 33:5 (2023), 653–656
Wei Xu, Ying Ma, Bainian Feng, “Solubility Measurements of 2-(Diacetoxymethyl)-5-nitrofuran in Pure and Binary Mixture Solvents”, J. Chem. Eng. Data, 67:4 (2022), 825
Rensong Wang, Chen Chen, Wenge Yang, Peng Zhou, Fu Zhu, Hanhan Xu, Guoxing Hu, Wei Sun, Weiliang Shen, Yonghong Hu, “Solubility determination and thermodynamic characterization of orotic acid in twelve pure solvents and four binary mixed solvents”, Journal of Molecular Liquids, 341 (2021), 117335
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