Spectroscopy Study Of Chiral Molecular And Coding Of Stereo Chem

The natural is chiral world, in which all biological macromolecule and amino acids have chirality, 90% molecular also have chirality. Because of high sensitivity of enzyme in biological body, different drug enantiomer of drug have different functions of living body. The assigning of chirality is always the fucus from the origin of its discovery till now. To study chirality,many predecessor of science community has made grate contributions. XRD was first used in the chirality study, but the research field is confined to the one can develop to single cystal. Nuclear Magnetic Resonance(NMR) can assign the relative configuration only. Considering the insufficient of XRD and NMR, we have developed Electronic Circular Dichroism Spectrum(ECD), Vibrational Circular Dichroism Spectrum(VCD) and Raman Optical Activity Spectrum(ROA) for study chirality. This thesis is tudy Chiral spectrum through observed and predicted ECD, VCD and ROA, to assign their absolute configuration and investigate the relationship between configuration and conformers. Using this method, more than 100 moleculars were calculated and some of whose absolute configuration were assigned.This thesis introduce a method that can solve chiral molecular easily by the way of spectroscopic study and programing. The first part of it is basic knowladge of chiral molecular absolute configuration, which will faciliate the second part. At first the second part introduces the calculation steps and takes up 4 cases to demonstrate the details problems occurred in the calculation process. Then lustrated the molecular calculated during the master period. The third part is settle the problems using coding in a pack.During the process of calculation I have processed Stereo Chem to simplified tedious data processing. Stereo Chem integrated format transfer, scheme set, molecular 3D displaying, spectrum generation and comparasion, result displaying in a whole. It can finish work in several minutes, which need more than one day to do it. It improves work efficiency in a large scale. The coding process is listed in the third part of this thesis.