Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Scheme
The potential energy surfaces of the internal rotation of 3-halopropene CH2 = CH- CH2X (X = F, Cl, Br) were determined by the DFT theory (M06-2X) using the Complete Basis Set (CBS) Limit Extrapolation Scheme ccpVXZ; where X = D, T, Q. The optimization geometry of the molecules was obtained using...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | Arabic |
| Published: |
Tishreen University
2020-03-01
|
| Series: | مجلة جامعة تشرين للبحوث والدراسات العلمية، سلسلة العلوم الأساسية |
| Online Access: | http://journal.tishreen.edu.sy/index.php/bassnc/article/view/9522 |
| _version_ | 1797418109789798400 |
|---|---|
| author | محمد عبد الحكيم بدوي أدهم اسماعيل |
| author_facet | محمد عبد الحكيم بدوي أدهم اسماعيل |
| author_sort | محمد عبد الحكيم بدوي |
| collection | DOAJ |
| description |
The potential energy surfaces of the internal rotation of 3-halopropene CH2 = CH- CH2X (X = F, Cl, Br) were determined by the DFT theory (M06-2X) using the Complete Basis Set (CBS) Limit Extrapolation Scheme ccpVXZ; where X = D, T, Q. The optimization geometry of the molecules was obtained using the level of theory M06-2X/6-31g(d). The calculated potential energy curves in this research were compared with experimental and theoretical curves.
The Results of this research are well agree with the experimental curves of the internal rotation for X = F, Cl, and the theoretical and experimental curves are not consistent for X = Br. Based on the results of this research, potential barriers and energy (enthalpy) differentials were calculated for the studied 3-halopropene. The relative stability between the cis and gauche conformers differs according to the studied halogen.
|
| first_indexed | 2024-03-09T06:27:47Z |
| format | Article |
| id | doaj.art-54bffee41f974b30bdf33a718484fbfc |
| institution | Directory Open Access Journal |
| issn | 2079-3057 2663-4252 |
| language | Arabic |
| last_indexed | 2024-03-09T06:27:47Z |
| publishDate | 2020-03-01 |
| publisher | Tishreen University |
| record_format | Article |
| series | مجلة جامعة تشرين للبحوث والدراسات العلمية، سلسلة العلوم الأساسية |
| spelling | doaj.art-54bffee41f974b30bdf33a718484fbfc2023-12-03T11:13:59ZaraTishreen Universityمجلة جامعة تشرين للبحوث والدراسات العلمية، سلسلة العلوم الأساسية2079-30572663-42522020-03-01421Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Schemeمحمد عبد الحكيم بدويأدهم اسماعيل The potential energy surfaces of the internal rotation of 3-halopropene CH2 = CH- CH2X (X = F, Cl, Br) were determined by the DFT theory (M06-2X) using the Complete Basis Set (CBS) Limit Extrapolation Scheme ccpVXZ; where X = D, T, Q. The optimization geometry of the molecules was obtained using the level of theory M06-2X/6-31g(d). The calculated potential energy curves in this research were compared with experimental and theoretical curves. The Results of this research are well agree with the experimental curves of the internal rotation for X = F, Cl, and the theoretical and experimental curves are not consistent for X = Br. Based on the results of this research, potential barriers and energy (enthalpy) differentials were calculated for the studied 3-halopropene. The relative stability between the cis and gauche conformers differs according to the studied halogen. http://journal.tishreen.edu.sy/index.php/bassnc/article/view/9522 |
| spellingShingle | محمد عبد الحكيم بدوي أدهم اسماعيل Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Scheme مجلة جامعة تشرين للبحوث والدراسات العلمية، سلسلة العلوم الأساسية |
| title | Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Scheme |
| title_full | Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Scheme |
| title_fullStr | Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Scheme |
| title_full_unstemmed | Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Scheme |
| title_short | Conformational Analysis for 3-Halopropene in Gas Phase using The Complete Basis Set (CBS) Limit Extrapolation Scheme |
| title_sort | conformational analysis for 3 halopropene in gas phase using the complete basis set cbs limit extrapolation scheme |
| url | http://journal.tishreen.edu.sy/index.php/bassnc/article/view/9522 |
| work_keys_str_mv | AT mḥmdʿbdạlḥkymbdwy conformationalanalysisfor3halopropeneingasphaseusingthecompletebasissetcbslimitextrapolationscheme AT ạdhmạsmạʿyl conformationalanalysisfor3halopropeneingasphaseusingthecompletebasissetcbslimitextrapolationscheme |