A Otophyllum Glycosides And Saponins B Molecules In Quantum Chemistry

Quantum chemistry is a theoretical research subject.Quantum chemistry make use of a variety of calculative methods in studing all kinds of molecule and object structure , capacity and interrelation .intermolecular interplay and reaction and so on.on the basis of these works.chemist can express experimental result,summarize regulations and concept,moreover theoretical expose molecular structure and capacity.with the rapid development of the technology of computer ,math and Quantum chemistry.more and more civil and abroad experts are occupied in studing Quantum chemistry'applying in medicinal development,moreover ,In terms of medicinal electronic structure-activity relationship,Quantitative structure-activity relationship (QSAR) and NMR,a lot of satisfactory result has been gain.In this paper,main works as fallow: 1.OverviewIn this paper ,I have overviewed extensive literatures about medicinal electronic structure-activity relationship Quantitative structure-activity relationship(QSAR)and NMR. 2.Quantum chemistry research of study target(1) Quantum chemistry research of bigger medicinal moleculeIn this paper,I have optimized daijia by AM1,MNDO,MINDO3 and ab initio, theoretical results was compared with experimental results,which show that the calculated results from ab initio and AMI do well accord with experimental results .illustrate that it is practicable to apply ab initio and AMI to study analogical bigger medicinal molecule.(2) Daiyi' optimized geometric structureDaiyi' geometric structure was optimized by HF/ab initio .gained daiyi'optimizcd geometric structure .because daiyi'geometric structure was not found in literatures,and so optimized result can been used at theotetical prediction of daiyi'geometric structure .(3) Calculation of daijia'electron structure and daiyi'electron structure Daijia'electron structure and Daijia'part electron structure and daiyi'electronstructure have been calculated by HF/ab initio and 6-3 1g basis.