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Structure and conformational dynamics of cyclobutanecarboxaldehyde in the ground electronic stateстатья Исследовательская статья
- Авторы: Bataev V.A., Styopin S.S.
- Журнал: Computational and theoretical chemistry
- Том: 1220
- Год издания: 2023
- Издательство: Elsevier
- Местоположение издательства: United States
- Номер статьи: 113994
- DOI: 10.1016/j.comptc.2022.113994
- Аннотация: The study of the structure and conformational dynamics of cyclobutanecarboxaldehyde molecule in the ground electronic state was carried out by various quantum chemical methods. The geometrical structure of different conformers was investigated, and the topography of the potential energy surfaces in the low-energy region was studied. Four low-frequency molecular vibrations such as symmetric ring-CHO-bending, ring puckering, antisymmetric ring-CHO-bending and torsion are described in detail. The application of the anharmonic approach based on the variational principle makes it possible to predict the energies of vibrational transitions and to estimate qualitatively the complexity of the forms of studied vibrations.
- Добавил в систему: Батаев Вадим Альбертович