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: | , |
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| Format: | Article |
| Language: | Arabic |
| Published: |
Tishreen University
2020-03-01
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| Series: | مجلة جامعة تشرين للبحوث والدراسات العلمية، سلسلة العلوم الأساسية |
| Online Access: | http://www.journal.tishreen.edu.sy/index.php/bassnc/article/view/9522 |