Theoretical Studies On The Raman Spectra Of NTA And M@C₇₀

Thienothiophene compounds have special structure.Attracted the attention of many theoretical chemists and experimental chemists,the research on thiophene series compounds has not only theoretical value,but also practical significance.In the first chapter,the domestic and foreign research status and development of thiophene series compounds are introduced.The second chapter introduces the application of the theoretical methods,including the principle,characteristics and applications of Raman spectroscopy;Theory of chemical principles and development,the introduction of density functional theory.In chapter third using density functional B3LYP/6-31g?d,p?method,the Raman spectra of Thienothiophene nTA n=3-5 series of compounds of system were theoretical research,through frequency calculation get the corresponding Raman spectra data,compared with the theoretical calculation value and the existing experimental value,found with good.In the fourth chapter,using the density functional B3LYP/6-31g?d,p?method,the Raman spectra of Thienothiophene nTA?n=6-8?series of compounds of system were theoretical research,through frequency calculation get the corresponding Raman spectra data,and drawing of the Raman spectra.Endofullerene M@C₇₀ is a kind of functional material with special structure and properties.In terms of metal atoms,the embedded metal atoms form a special molecule,which not only has the properties of the fullerene carbon cage,but also has many properties of the embedded atom.In the fifth chapter,density functional B3LYP/6-31g?d,p?method,the geometry and Raman spectra of Endofullerene M@C₇₀ ?M = Li,Na,K,be,Mg,Ca?and its complexes with hydrated magnesium ion were studied.Before and after the combination of the two groups of Raman spectra,it was found that the peak position of the characteristic absorption peak shifted to the high wave number region...