甲酰胺水杨酰腙及取代物的稳定性和光谱的密度泛函研究  

A DFT study on the stability and spectroscopy of formamide-salicylacylhydrazone and its substitute

作　　者：王小芳[1] 王新智[1] 石婷[1] 文振翼[1] 

机构地区：[1]西北大学化学系,陕西西安710069

出　　处：《计算机与应用化学》2006年第11期1095-1098,共4页Computers and Applied Chemistry

基　　金：陕西省教委科研专项基金(04JK234)

摘　　要：运用密度泛函理论在B3LYP/6-31G水平上对甲酰胺水杨酰腙及2种取代物进行了几何构型全优化,并对其稳定性和振动光谱进行了研究。在此基础上采用含时密度泛函方法(TD-DFT)计算了它们的第一激发态的电子跃迁能,得到最大吸收波长厘γ_(max)。计算表明,随着配体甲酰胺水杨酰腙的N原子的取代基数目增加,N原子与C原子生成的键级不断增加,合成配合物的可能性越来越大。N,N-二甲基甲酰胺水杨酰腙红外光谱的计算数据与实验值吻合。取代基的引入,导致最大吸收波长红移。Theoretical studies on a series of formamide-salicylacylhydrazone and its substitute were carried out using the Density Functional Theory （DFT） at B3LYP/6-31G^＊ level to obtain optimized equilibrium structure, and then theirs stability and vibrational spectra were researched. On this basis, the first excited state electronic transition energy has been calculated using time-dependent density functional theory, and An was obtained. The computed results indicate with N-substituting groups （CH3 ） increase continuously that the key class of N and C increase continuously, so the possibility of synthesizes the complex is more and more large. Calculated and experimental data of IR spectroscopy for N, N-dimethylformamide-salicylacylhydrazone tally. The introduction of those substituting groups leads to bathchromic shift of maximal absorption wavelength.

关 键 词：密度泛函理论 甲酰胺水杨酰腙 稳定性 红外光谱 紫外光谱 

分 类 号：O641[理学—物理化学]