プロテオミクスとバイオインフォマティクスのジャーナル
オープンアクセス

概要

Theoretical Study of Benzylic Oxidation and Effect of Para- Substituents by Using Hyperchem Program

Mohammed Oday Ezzat, Omar Hamad Shehab AL- Obaidi and Mohd N. Mordi

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 (? 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.