Quantum chemical analysis of the molecular structure and vibrational spectrum of arglabin
| Autor: | L. K. Abulyaissova, S. M. Adekenov |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Quantum chemical
Ir absorption Basis (linear algebra) Solid-state physics Chemistry Infrared spectroscopy Vibrational spectrum Molecular physics Inorganic Chemistry Physics::Atomic and Molecular Clusters Materials Chemistry Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Journal of Structural Chemistry. 56:865-873 |
| ISSN: | 1573-8779 0022-4766 |
| DOI: | 10.1134/s0022476615050078 |
| Popis: | Results of a theoretical study of the molecular structure of arglabin are pesented. Quantum chemical calculations of the geometry and physicochemical characteristics of arglabin are performed by the semi-empirical PM6 method, the non-empirical Hartree–Fock method, and the hybrid B3LYP DFT method with 6-31G and 6-31G(d) basis sets. By the B3LYP/6-31G(d) method the vibrational frequencies and intensities of IR absorption bands of arglabin are also calculated and the detailed interpretation of the IR spectrum is given. The theoretical frequencies are well consistent with the experimental data. |
| Databáze: | OpenAIRE |
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