Exp 3. Computational Chemistry with Electronic Structure Methods

소개글

"Exp 3. Computational Chemistry with Electronic Structure Methods"에 대한 내용입니다.

목차

1. Abstract
2. Introduction
3. Experimental method
4. Results and discussion
5. Conclusion

본문내용

Abstract
In this experiment, we use GaussianView in computational chemistry to conduct three experiments. In the first part, we calculate the energy of 1,2-Dichloro-1,2-Difluoroethane stereoisomers. The energy of RR form is 749692 kcal mol-1. It has a dipole moment of 2.7567 Debye. The energy of meso form -749699 kcal mol-1. And the dipole moment is 0.0184 Debye. In the second part, we calculate and visualize molecular orbitals of ethylene and formaldehyde. The total energy of formaldehyde is -113.86 a.u. and the total energy of ethylene is -78.032 a.u. Ethylene’s HOMO depicts the ∏ bonding orbital while LUMO depicts the ∏ * antibonding orbital. Formaldehyde has two plane of the node with HOMO in the bonding orbital and LUMO in the ∏ * antibonding orbital. In the last part, we construct an optimized transition state of a simple SN2 reaction and determine its reaction path. Through the IRC, we figured out that the energy state of a single transition state resembles the reactant and the reaction is exothermic.

참고 자료

Atkins’ physical chemistry 9th edition: chapter 5