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

Mohammed Oday Ezzat

doi:10.4172/jpb.1000176

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 (? 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.

Highlights

Theoretical chemistry seeks to provide theories that explain chemical observations
Theoretical chemistry may be broadly divided into electronic structure, dynamics, and statistical mechanics
Thermochemistry coelesces the concepts of thermodynamics with the concept of energy in the form of chemical bonds [5]

Summary

Introduction

Theoretical chemistry seeks to provide theories that explain chemical observations. Often, it uses mathematical and computational methods that, at times, require advanced knowledge [1]. The energy change associated with this exothermic reaction which can be calculated in silico increases going from fluorine to chlorine to bromine and iodine making the CH2I- anion the most stable and least basic of all the halides [8]. This reaction is isodesmic the energy change in this example depends on the difference in bond energy of the C-X bond in the base and conjugate acid. Heat of Formation and Total Energy have been found, calculation of Relative Stabilization Energy (RSE) has done by calculating of differences in heats of formation are close to difference in binding energies (which we often use just for the sake of convenience), in this case we will follow the practice of most chemistry journal authors such as El-Nahas and Clark [18]

Result

Conclusions