DFT (density functional theory) method in the B3LYP/cc-pVTZ approximation is used to perform quantum-chemical simulation of conformational properties of the propanol molecule. A complete scan of the potential energy surface of the propanol molecule was carried out, and all its possible conformations were found. Pairs of enantiomers were determined, and the heights of energy barriers between different conformers were found. The optimal geometric structures, dipole moments and energies of various propanol conformers have been calculated.
| Mualliflar | Мейлиев, Л.О. |
|---|---|
| Jurnal | O‘zbekiston fizika jurnali |
| Nashriyot | Ўзбекистон Республикаси Фанлар академияси |
| ISSN | 1025-8817, 2181-077X |
| Nashr sanasi | 2021-08-20 |
| Jild | 23 |
| Son | 1 |
| Betlar | 47-51 |
| Til | Ingliz |
| Ilmiy soha | Fizika-matematika |
| DOI | 10.52304/.v23i1.223 |
| Indeksga qo‘shilgan | 2026-08-26 |
DOI: 10.52304/.v23i1.223 · Maqolaning asl sahifasi
молекулa, конформация, пропанол, спектр, структурa, энергетиче- ский барьер, колебательный спектр, фазовые состояния, релаксация, диполь., molecule, conformation, propanol, spectrum, structure, energy barrier, vibrational spectrum, phase states, relaxation, dipole.
| APA | Мейлиев, Л.О. (2021). Investigation of the conformational properties of propanol by quantum chemical modeling. O‘zbekiston fizika jurnali, 23(1), 47-51. https://doi.org/10.52304/.v23i1.223 |
|---|---|
| GOST (OAK) | Мейлиев, Л.О. Investigation of the conformational properties of propanol by quantum chemical modeling // O‘zbekiston fizika jurnali. – 2021. – T. 23, № 1. – P. 47-51. – DOI: 10.52304/.v23i1.223. |
| MLA | Мейлиев, Л.О. “Investigation of the conformational properties of propanol by quantum chemical modeling.” O‘zbekiston fizika jurnali, 23(1), 47-51, 2021. https://doi.org/10.52304/.v23i1.223 |
| Chicago | Мейлиев, Л.О. “Investigation of the conformational properties of propanol by quantum chemical modeling.” O‘zbekiston fizika jurnali, 23(1), 47-51 (2021). https://doi.org/10.52304/.v23i1.223 |
| Harvard | Мейлиев, Л.О (2021) ‘Investigation of the conformational properties of propanol by quantum chemical modeling’, O‘zbekiston fizika jurnali, 23(1), 47-51. https://doi.org/10.52304/.v23i1.223 |
| BibTeX | @article{article2021,
title = {Investigation of the conformational properties of propanol by quantum chemical modeling},
author = {Мейлиев, Л.О.},
journal = {O‘zbekiston fizika jurnali},
year = {2021},
volume = {23},
number = {1},
pages = {47-51},
doi = {10.52304/.v23i1.223},
url = {https://doi.org/10.52304/.v23i1.223}
} |
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