Synthesis Of Barbituric Acid Derivative, Supramolcular Self-assembly And Their NLO Properties Quantum Chemistry Calculation

Significant interest exists in the design and development of materials exhibiting large second-order nonlinear optical response because of the potential applications in telecommunications, optical computing, and optical signal processing. In Supramolcular chemistry, assembly like synthesis in traditional molecular chemistry,all kinds of new pattern and complicated supramolcular can obtained by assemble of different molecular.In the paper, a series of barbituric acid derivatives have been synthesized. The molecular structures were identified and characterized by 1H-NMR, FTIR, and MASS. In the same time, a number of barbituric acid derivatives have been designed. The relations of structure-properties was studied by connecting anthraquinone, benzene and furan.Compound 5-(5-Methyl-furan-2-ylmethylene)-pyriniidine-2,4,6-trione and [l,3,5]Triazine-2,4,6-triamine were used to self-assemble with the induction of the hydrogen bond. The deference of the UV spectrum of the compounds and supramolcular was studied. The formation of the supramolcular was studied by the optical microscope.The electronic spectrum of all compounds that involved in the paper were studied by using TDDFT method on the basis of the optimized geometries with B3LYP method. The relation of the structure and properties were discussed. I found that heterocyclic which act as a auxiliary electronic donor(accepter) can improve general properties efficiently...