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http://localhost:8080/xmlui/handle/123456789/3916| Title: | Theoretical Study of Benzylic Oxidation and Effect of Para- Substituents by Using Hyperchem Program |
| Authors: | Ezzat, Mohammed Oday AL- Obaidi, Omar Hamad Shehab Mordi, Mohd N. |
| Keywords: | Thermochemistry; Isodesmic equation; Relative Stabilization Energy; Heat of formation |
| Issue Date: | 2011 |
| Publisher: | Journal of Proteomics & Bioinformatics |
| Abstract: | In this work, study of benzylic oxocations and effect of para-substituents on the original compound has been done by using HyperChem8.0 Program. A theoretical treatment of the formation of compounds was studied; this was done using the HyperChem8.0 program for the Molecular mechanics and Semi-empirical calculations. The heat of formation (Δ H) and Conformational Energetic in (kcal/mol) for the compounds were calculated by (PM3 and AM1) method, at (298 K) .Furthermore, the conclusion by investigating the stabilities of similar cations using a computational chemistry that called an isodesmic equation. |
| URI: | http://localhost:8080/xmlui/handle/123456789/3916 |
| ISSN: | 0974-276X |
| Appears in Collections: | قسم الكيمياء |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Theoretical Study of Benzylic Oxidation and Effect of para- substituents by using Hyperchem program.pdf | 1.97 MB | Adobe PDF | View/Open |
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