Mолекулярна ізомеризація димерів n-пропанолу
The molecular isomerization has been studied in n-propanol dimers by quantum-chemical calculations with the DFT method. 25 combinations of molecular pairs are calculated with and without consideration of the dielectric constant of n-propanol. Such approach allowed us to determine the most stable con...
Saved in:
| Date: | 2020 |
|---|---|
| Main Authors: | , , , , |
| Format: | Article |
| Language: | English |
| Published: |
Publishing house "Academperiodika"
2020
|
| Subjects: | |
| Online Access: | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019602 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Journal Title: | Ukrainian Journal of Physics |
Institution
Ukrainian Journal of Physics| _version_ | 1863131345574690816 |
|---|---|
| author | Doroshenko, I. Vaskivskyi, Ye. Chernolevska, Ye. Meyliev, L. Kuyliev, B. |
| author_facet | Doroshenko, I. Vaskivskyi, Ye. Chernolevska, Ye. Meyliev, L. Kuyliev, B. |
| author_sort | Doroshenko, I. |
| baseUrl_str | https://ujp.bitp.kiev.ua/index.php/ujp/oai |
| collection | OJS |
| datestamp_date | 2020-04-24T08:28:59Z |
| description | The molecular isomerization has been studied in n-propanol dimers by quantum-chemical calculations with the DFT method. 25 combinations of molecular pairs are calculated with and without consideration of the dielectric constant of n-propanol. Such approach allowed us to determine the most stable configurations of alcohol dimers. It has been shown that dimers of n-propanol are mostly (77.1%) formed by only 5 of 25 possible configurations at room temperature and by 2 combinations (87.3%) at the melting point. The size distribution of dimers and the spectral dispersion in the region of free and bonded O–H stretching vibrations are calculated. |
| doi_str_mv | 10.15407/ujpe65.4.291 |
| first_indexed | 2025-10-02T01:16:52Z |
| format | Article |
| id | ujp2-article-2019602 |
| institution | Ukrainian Journal of Physics |
| keywords_txt_mv | keywords |
| language | English |
| last_indexed | 2025-10-02T01:16:52Z |
| publishDate | 2020 |
| publisher | Publishing house "Academperiodika" |
| record_format | ojs |
| spelling | ujp2-article-20196022020-04-24T08:28:59Z Molecular Isomerization in n-Propanol Dimers Mолекулярна ізомеризація димерів n-пропанолу Doroshenko, I. Vaskivskyi, Ye. Chernolevska, Ye. Meyliev, L. Kuyliev, B. - - molecular isomerization dimer n-propanol hydrogen bonding quantum chemistry - The molecular isomerization has been studied in n-propanol dimers by quantum-chemical calculations with the DFT method. 25 combinations of molecular pairs are calculated with and without consideration of the dielectric constant of n-propanol. Such approach allowed us to determine the most stable configurations of alcohol dimers. It has been shown that dimers of n-propanol are mostly (77.1%) formed by only 5 of 25 possible configurations at room temperature and by 2 combinations (87.3%) at the melting point. The size distribution of dimers and the spectral dispersion in the region of free and bonded O–H stretching vibrations are calculated. Дослiджено молекулярнi iзомери димерiв n-пропанолу шляхом квантово-хiмiчного моделювання методом DFT. Було розраховано 25 комбiнацiй пар молекул з врахуванням дiелектричної проникностi пропанолу та без ї ї врахування. Такий пiдхiд дозволив авторам визначити найстiйкiшi конфiгурацiї димерiв пропанолу. Показано, що при кiмнатнiй температурi загальну кiлькiсть димерiв пропанолу складають переважно (77,1%) лише 5 з 25 можливих конфiгурацiй, а при температурi плавлення – лише 2 комбiнацiї (87,3%). Розраховано розмiри димерiв та спектральну дисперсiю в областi валентних коливань вiльних та зв’язаних O–H груп. Publishing house "Academperiodika" 2020-04-17 Article Article Original Research Article (peer-reviewed) Оригінальна дослідницька стаття (з незалежним рецензуванням) application/pdf https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019602 10.15407/ujpe65.4.291 Ukrainian Journal of Physics; Vol. 65 No. 4 (2020); 291 Український фізичний журнал; Том 65 № 4 (2020); 291 2071-0194 2071-0186 10.15407/ujpe65.4 en https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019602/1590 Copyright (c) 2020 Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine |
| spellingShingle | - - Doroshenko, I. Vaskivskyi, Ye. Chernolevska, Ye. Meyliev, L. Kuyliev, B. Mолекулярна ізомеризація димерів n-пропанолу |
| title | Mолекулярна ізомеризація димерів n-пропанолу |
| title_alt | Molecular Isomerization in n-Propanol Dimers |
| title_full | Mолекулярна ізомеризація димерів n-пропанолу |
| title_fullStr | Mолекулярна ізомеризація димерів n-пропанолу |
| title_full_unstemmed | Mолекулярна ізомеризація димерів n-пропанолу |
| title_short | Mолекулярна ізомеризація димерів n-пропанолу |
| title_sort | mолекулярна ізомеризація димерів n-пропанолу |
| topic | - - |
| topic_facet | - - molecular isomerization dimer n-propanol hydrogen bonding quantum chemistry - |
| url | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019602 |
| work_keys_str_mv | AT doroshenkoi molecularisomerizationinnpropanoldimers AT vaskivskyiye molecularisomerizationinnpropanoldimers AT chernolevskaye molecularisomerizationinnpropanoldimers AT meylievl molecularisomerizationinnpropanoldimers AT kuylievb molecularisomerizationinnpropanoldimers AT doroshenkoi molekulârnaízomerizacíâdimerívnpropanolu AT vaskivskyiye molekulârnaízomerizacíâdimerívnpropanolu AT chernolevskaye molekulârnaízomerizacíâdimerívnpropanolu AT meylievl molekulârnaízomerizacíâdimerívnpropanolu AT kuylievb molekulârnaízomerizacíâdimerívnpropanolu |