| Popis: |
In this work, the study is focused on two important molecules in chemistry and especially in the pharmaco-medical fields. It is the chlorquinaldol and quinoline. By applying the quantum chemistry methods, the optimized geometries of the two molecules, their charge distributions, their infrared and NMR spectra in addition to their energy were obtained. The study consists in comparison of two methods: DFT and MP2. All calculations were performed with the ab initio method at the MP2 level of theory and DFT method. |
