Module 1: The basic techniques of molecular mechanics and semi-empirical molecular orbital methods for the structural and spectroscopic evaluations

Introduction and Aims

To use computer modelling in the prediction of organic structure and reactivity. The following modelling experiments will aim to demonstrate the diversity in molecular modelling. The final part of this module will consist of a mini-research exercise to determine whether or not my final product is correct.

Below is a breakdown of the tasks that I will complete: 1.) To use molecular mechanics to predict the geometry and regioselectivity of