硝基氢异构化反应机理中振动模式和频率的分析

VIBRATIONAL SPECTRA STUDY OF THE ISOMERIZATIONAL REACTION OF NITRYL HYDRIDE

用密度泛函理论 (DFT)方法 ,对硝基氢的异构化反应机理中振动模式进行了分析 .该异构化反应伴随着旧键的断裂和新键的形成 ,并在分子内发生电子的转移 .对异构化过程中反应物、过渡态和产物的振动频率、键的力常数进行了分析 ,从而对各种振动模式进行了指认 ,可以确定键的断裂、形成情况和电子转移的过程 .

The vibrational spectra study of the isomerization reaction of nitryl hydride is presented in this paper. The isomerizational reaction includes old bond rupture, new bond formation and electronic transfer in the intramolecule. For the isomerizational reaction, the vibrational modes, the vibrational frequencies and the force constants of the reactant, the transition states and product are analyzed. The relationship and the change among them can confirm the rupture of bond, the formation of bond and the process of electron transfer.