计算机模拟实验,计算机模拟有机实验幻灯片.pdf

Organic Chemistry

Computational Modeling Experiment

Introduction

This laboratory exercise is designed to introduce students to the capabilities of

computational chemistry and its usefulness as an aide in modeling organic molecules.

Through the simplified interface of WebMO, students will access several powerful

computational engines to perform geometry optimizations, molecular orbital calculations,

and more. Students are introduced to the computational process piecewise, as they are

required to build increasingly complicated molecules and perform increasingly detailed

calculations. This exercise covers a variety of key organic concepts, with an emphasis on

drawing both linear organic molecules and the various conformations of cyclohexane.

Students will determine strain energies to compare the relative stability of the anti and

eclipsed conformations in ethane as well as axial and equatorial substitution in cyclic

structures. Upon completion of this exercise, students should be well acquainted with the

effect of conformation on stability and with the technique of drawing organic molecules.

Procedure

Ethane

1. Follow your instructor’s directions to access the WebMO Job Manager. This is

the central hub of the WebMO program. From here you can create new jobs, view

completed jobs, delete unwanted data, and organize your work.

2. Click on the New Job tab to enter the Build Molecule page. Open the editor.