Computational Chemistry with Electronic Structure Methods

소개

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

목차

1. Abstract
2. Introduction
3. Experimental Section
4. Results and Discussion
5. Conclusions
6. References

본문내용

1. Abstract
In this experiment, with a program “GaussView”, quantum chemistry method will be understood. Three experiments will be conducted using the program. In first experiment, find the energy and dipole moment of 1,2-Dichloro-1,2-Difluoroethane stereoismoers. In the second experiment, the molecular orbital of ethylene and formaldehyde, especially HOMO and LUMO, will be calculated and visualized. In the last experiment, we will examine the optimized transition state of SN2 reaction in the reaction and determine the reaction path.

2. Introduction
Computational Chemistry is the field of studying chemical reactions as well as the structure of molecules by numerically modeling the molecules and atoms of chemical systems. Advances in computational chemistry help chemists understand detailed information about underlying chemical reactions and procedures that could not be seen due to experimental limitations and the installability of temporary molecular structures.

참고자료

· Physical methods in chemistry1 spring 2023, Department of Chemistry & nanoscience Ewha Womans University, p44-48
· Erica Zeglio, Self-doped Conjugated Polyelectrolytes for Bioelectronics Applications, December 2016