2-甲基-6-二乙胺基乙氧基-3(2H)-哒嗪酮的合成及其电子性质

Synthesis and electronic properties of 2-methyl- 6-diethoxylaminoethyl-3(2H)-pyridazinone

分别利用两种方法合成 2 -甲基 -6-二乙胺基乙氧基 -3 ( 2H) -哒嗪酮 ,用1HNMR ,IR ,UV和MS进行结构表征 .利用abinitioHF和密度泛函理论 (DFT)B3LYP方法 ,对反应物、中间物、产物及其同分异构体进行几何结构的优化和总能量计算 ,系统分析前线分子轨道特征和能级分布规律 .结果表明 ,2 -甲基 -6-二乙胺基乙氧基 -3 ( 2H) -哒嗪酮比其同分异构体哒嗪氮烷基化合物的能量低 ,前者比后者稳定 。

methyl-6-diethoxylaminoethyl-3(2H)-pyridazinone was respectirely synthesized by two different methods.Then the structure characterization was determined by means of 1 H NMR,IR,UV and MS.With the method of ab initio HF and Density Functional Theory (DFT)B3LYP,the geometric structures of the reagent intermediate,product and its isomer were optimized and their total energies were calculated.The properties for frontier molecular orbitals and the rules for energy distribution were systematically analyzed.It was show that the energy of title compound was lower than that of nitrogenalkyl compound,which was the isomer of the title compound,so the front compound was stabler than the latter one.This result is accord with the fact.