【摘要】 用量子化学从头计算方法在ＭＰ２／６－３１Ｇ（ｄ）水平上计算了单重态的ＣＨ２ 与二甲醚中Ｃ—Ｈ键插入反应的过程， 并在ＭＰ４／６－３１Ｇ（ｄ）水平上计算了反应物、过渡态和产物的能量．反应仅具有一个８．１ ｋＪ／ｍ ｏｌ的早期势垒， 反应过程是卡宾的一个亲电－亲核过程， 在插入过程中， 卡宾空的ｐ 轨道和占有一对孤电子的σ轨道分别指向Ｃ—Ｈ键的Ｈ原子和Ｃ原子．更多还原

【Abstract】 The insertion reaction of singlet CH 2 with C—H bond in dimethyl ether has been calculated at MP2/6 31G(d) and MP4/6 31G(d)//MP2/6 31G(d) levels by using ab initio molecular orbital theory. The potential barrier of the reaction is an early one and only 8.1 kJ/mol. The process of the reaction is electrophilic nucleophilic one in connection with carbene. The empty p orbital and the occupied σ orbital by a lone electron pair of carbene point towards H atom and C atom of the C—H bond respectively.更多还原