Visualization of reaction mechanism by CG based on quantum chemical calculation - An approach to electronic laboratory textbook -

Abstract

Visualization by computer graphics is great help for students to have images in the molecular level. In this work, the change in the molecular configuration in fundamental chemical reactions such as, F + HCl ¨ HF + Cl, I + H2¨ HI + H, OH- + CH3Cl ¨ CH3OH + Cl-, and esterification of acetic acid and ethyl alcohol were visualized by the quantum chemical calculation MOPAC with PM5 Hamiltonian. The CG teaching material could  simultaneously display realistic shapes and electrostatic potentials of reactants on the way of the reaction profile besides the ball-and-stick model. The CG teaching material could be an effective tool to provide information about the nature of the reaction. The teaching material was tried to combine with chemical experiments of studentfs lab used tablet PC for the purpose of making electronic textbook of chemical experiments, which integrates observable level, molecular level, and symbolic level. [AJCE 4(3), Special Issue, May 2014]