【摘 要】
：
The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surf
【机 构】
：
Department of Chemistry
【基金项目】
：
曲靖师范学院校科研和教改项目;国家自然科学基金
论文部分内容阅读
The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method with partial optimization, the density function theory B3LYP/6-311G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states,which were further confirmed by the vibrational analysis. The obtained results show that the reaction process of the two-bond (three-body) simultaneous cleavage Me2(CN)C-N=Nleading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.
其他文献
High-spin states in 145Tb have been populated using the 118Sn (32S, 1p4n) reaction at beam energy of 165 MeV. The level scheme of 145Tb has been established up
The ground-state property of a 2-dimensional 3-electron quantum dot (QD) subjected to an external magnetic field B and affected by an impurity is studied. The i
The effect and mechanism of the removal of Pb2+ from an aqueous solution by using brucite as the adsorbent were studied.It was revealed that the increase in pH
逐条分析状态变权向量原始定义中各条件的作用及其内在联系,给出一种改进的状态变权向量定义并讨论与之相关的若干约束条件.研究并解决了刘文奇就状态变权向量公理化定义条件
建立了基于不同预期的两强竞争市场的生产动态调整模型,其中一家企业是有限理性决策,另一家企业是适应性预期.首先分析了它的演化混沌机理,然后以累积利润为指标对系统混沌
利用粗糙模糊集的概念定义了模糊目标信息系统的α下(上)分配约简,并讨论了它们同下(上)近似约简、下(上)最大分布约简的关系.相应于下(上)近似约简、下(上)最大分布约简和
Studies of protein-ligand interactions are helpful to elucidating the mechanisms of ligands, providing clues for rational drug design. The currently developed s
A Ga wetting layer was used to modify the surface structure of sapphire (0001) substrate to prepare high-quality ZnO film by radio frequency plasma-assisted mol
The sulfonate derivate of chrysin coordinates with Ca2+ to form a novel tetra-nuclear ture of the complex is characterized by IR, 1H NMR and X-ray single-crysta
In this work, the pressure influence on the absorption spectra of Na in solid Ar for various trapping sites is extensively investigated at T = 10 K and in the p