- 作者: 李鐵生 ; 歐明秋 ; 高源芳 等
- 作者服務機構: 中興大學化學系
- 中文摘要: The nature of some well known 2.pi.+2.pi. cycloaddition reactions was studied by explicit construction of the quasiadiabatic potential-energy surfaces for the cycloaddition of ethene and various monosubstituted allylic cations. Such surfaces determined by ab initio MO computations are particularly suitable for analysis of symmetry selection rules. By examining the characteristics of such surfaces, we have studied the substituent effect and the role played by the positive charge in such systems. Qualitative discussion based on simplified MO, involving fewer electrons, is also given.
- 英文摘要: --
- 中文關鍵字: Quasiadiabatic Surface; Potential-Energy; Cycloaddition Reaction; Ethene; Allylic Cations; Ab Initio Molecular Orbital Calculation
- 英文關鍵字: 擬絕熱表面;位能;環加成反應;乙烯;烯丙陽離子;分子軌域計算