[화학실험기법1 A+]Exp3labreport_Computiational Chemistry with Electronic Structure Methods (Quantum Chemistry Calculation SN2 Reaction)

목차

1. Abstract (초록)
2. Results and Discussion
3. Conclusions (결론)
4. References

본문내용

본 실험은 Gaussian09에 기반한 GaussView 프로그램으로 1,2-Dichloro-1,2-Difluoroethane의 meso-, RR-form과 ethylene, formaldehyde의 화학적 특성을 비교했다. 또한 CH_3 Cl와 F^-의 SN2 반응의 IRC 계산으로 반응 경로를 확인했다. 1,2-Dichloro-1,2-Difluoroethane에 대하여 meso-form의 dipole moment=0.0174 debye, Total Energy=−749688.302kcal/mol이었고, RR-form의 dipole moment=2.8370debye, Total Energy=−749686.682kcal/mol이었다. ethylene의 dipole moment=0.0034debye, HOMO-LUMO gap=0.5542이었고, formaldehyde의 dipole moment=0.5542debye, HOMO-LUMO gap=0.5644이었다. CH_3 Cl와 F^-의 SN2 반응에서는 activation energy=14.52 kJ/mol, reaction energy=–156.42 kJ/mol이었다. Computational chemistry를 통해 분자 구조를 이해하고 reaction path를 결정할 수 있다.

참고자료

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