Intramolecular Motions in 1,2,3-Triethyldiaziridine: A Quantum Chemistry Study
| Autor: | Olga E. Grikina, Vladimir V. Kuznetsov, Igor F. Shishkov, Georgiy G Ageev, Nina N. Makhova, Leonid S. Khaikin |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Ring (chemistry) Rotation 01 natural sciences Molecular physics Quantum chemistry Potential energy 0104 chemical sciences Maxima and minima Intramolecular force Potential energy surface Molecule Physics::Chemical Physics Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Russian Journal of Physical Chemistry A. 94:1836-1842 |
| ISSN: | 1531-863X 0036-0244 |
| DOI: | 10.1134/s0036024420090125 |
| Popis: | The potential energy surface of a 1,2,3-triethyldiaziridine molecule is studied with quantum chemical calculations at the B3LYP/cc-pVTZ and MP2/cc-pVTZ levels of theory. A relationship between the energy of a molecular system and the rotation of ethyl groups is considered. It is found that there are 12 configurations that differ slightly in energy, due to different rotation angles of ethyl groups relative to a three-membered ring. The barriers between the minima on the potential energy surface are relatively low. The structural characteristics of different configurations are obtained. |
| Databáze: | OpenAIRE |
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