【摘要】 用MNDO法研究单线态和三线态卡宾与乙烯,顺式及反式-2-丁烯的反应途径。合理地解释了顺式和反式-2-丁烯与三线态卡宾都形成顺式和反式-2-二甲基环丙烷。用MNDOCI计算了有关反应的反应活化能。更多还原

【Abstract】 The reaction pathways of singlet and triplet carbens with ethylene, cis-2-butene and trans-2-butene have been studied by means of MNDO. metho. The reasonable explanation of either cis- or trans-2-butene with triplet carbeneto form the mixtrue of cis- and trans- 1,2-dimethyl cyclopropane has been given, The. reaction activation barriers of singlet carbene with cis- and trans-2-butene, using MNDO-CI calculation, are 53.05. and. 57.23kJ/mol, respectively. The reaction mechanism is discussed briefly in the light of frontier orbital theory.更多还原