Determination of the molecular structure of gaseous proline by electron diffraction, supported by microwave and quantum chemical data
| Autor: | A. V. Garabadzhiu, Anatolii N. Rykov, Vitalii A. Losev, Alexander V. Belyakov, Maxim Gureev |
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| Rok vydání: | 2015 |
| Předmět: |
chemistry.chemical_classification
Quantitative Biology::Biomolecules Hydrogen bond Atoms in molecules Condensed Matter Physics Crystallography chemistry Electron diffraction Computational chemistry Intramolecular force Molecule Non-covalent interactions Physical and Theoretical Chemistry Conformational isomerism Natural bond orbital |
| Zdroj: | Structural Chemistry. 26:1489-1500 |
| ISSN: | 1572-9001 1040-0400 |
| Popis: | The molecular structures of the four most stable conformers of neutral proline (pyrrolidine-2-carbonic acid) were investigated by means of gas-phase electron diffraction. The results were used in conjunction with the experimental rotational constants in combined structural analysis. Small differences between similar structural parameters were constrained on the basis of theoretical calculations at the M062X/aug-cc-pVTZ level of theory. Because intramolecular hydrogen bonds play an important role in the molecular structure and conformational stability of amino acids, the hydrogen bond descriptors calculated by natural bond orbital, atoms in molecules, interacting quantum atoms and noncovalent interactions methods were included. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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