Equilibrium molecular structure of orotic acid from gas-phase electron diffraction data and quantum-chemical calculations
| Autor: | Ekaterina P. Altova, Natalja Vogt, Anatolii N. Rykov, Igor F. Shishkov |
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| Rok vydání: | 2021 |
| Předmět: |
Quantitative Biology::Biomolecules
Orotic acid 010405 organic chemistry Force field (physics) Chemistry Anharmonicity Ab initio General Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Planar Electron diffraction medicine Molecule Physical chemistry Physics::Chemical Physics Conformational isomerism medicine.drug |
| Zdroj: | Mendeleev Communications. 31:81-83 |
| ISSN: | 0959-9436 |
| DOI: | 10.1016/j.mencom.2021.01.025 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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