欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
在CCSD（T）／6－311＋＋G（d，p）／／B3LYP／6－31】＋＋G（d，p）水平上对CH3NO的异构体及各异构化反应机理进行了详细的理论研究．包括CH3NO共找到了23种异构体，这23种异构体间通过24个过渡态相互转化．用振动频率分析证实了过渡态的真实性，内禀反应坐标跟踪（IRC）计算验证了过渡态与各异构体的连接关系．计算结果表明，在CH3NO的各种异构体中，分子骨架中存在N—C—O结构是最稳定的，而C－O－N，C－N—O）结构能量最高，不稳定．异构体间的异构化反应主要通过化学键的旋转，H迁移，C，N，O骨架的重组及包含上述两种机理的混合型机理等4种方式完成．
英文摘要：
The structures of CH3NO isomers and their isomerization have been investigated at CCSD（T）/ 6-311 ＋＋ G（d,p）//B3LYP/6-311＋＋GG（d,p） level. 23 isomers including CH3NO were found and they were linked by 24 transition states. The characterizations of the transition states are confirmed by vibration analysis. The intrinsic reaction coordinates （IRC） have been traced according to Fukui＇s theory and the connecting relationship of the transition states with the reactants and products was confirmed. The calculated results show that the isomers with N-C-O structure are the most stable, while those with C-O-N and C-N-O structures are not stable because of their high energies. The isomers transform to each other by the rotation of the chemical bond, the transfer of H atom, the reaction mechanism of above-mentioned. reorganization of C, N and O skeleton and the mixed typereaction mechanism of above-mentioned.
同期刊论文项目
同项目期刊论文
Comparison in the Complexes of Oxygen-containing σ-electron Donor with Hydrogen Halide and Dihalogen
First-principles studies of the structures and properties of Al- and Ag-substituted Mg2Ni alloys and
First-principles studies of the structures and properties of Al- and Ag-substituted Mg(2)Ni alloys a
Comparison in the complexes of oxygen-containing sigma-electron donor with hydrogen halide and dihal
Topological Analysis of Electron Density on the Interactions of B center dot center dot center dot H
Ab Initio and AIM Studies on Typical pi-Type and Pseudo-pi-Type Halogen Bonds: Comparison with Hydro
Reaction Mechanisms and Topological Studies of Electron Density on the Reaction of HNCX (X=O, S) and
The Role of Molecular Electrostatic Potentials in the Formation of a Halogen Bond in Furan center do
Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium
Topological Analysis of Electron Density on the Halogen-bonding Interactions Between C(4)H(6)O, C(4)
Topological Studies on the pi center dot center dot center dot pi Interactions between OCS, CO2, N2O
Nature of the Ga-Ga bonding in Na-2[Arx*GaGaArx*] (Arx* = C6H3-2,6-(C6H5)(2)): Electron localization
期刊信息
位置：