摘要
用密度泛函理论方法在B3LYP/6 3 1G 水平上研究了SnCl4和DMF作用下 1 三氯锡烷基 2 ,3 丁二烯与甲醛的反应机理 .优化得到各驻点的几何构型 ,通过振动分析和内禀反应坐标对过渡态进行了确认 .计算得到两条反应路径 .研究表明 ,反应具有很强的选择性 ,主要得到DMF作用下 1 三氯锡烷基 2 ,3 丁二烯与甲醛直接反应的产物 .
The mechanism of the reaction of 1-trichlorostannyl-2,3-butadiene with formaldehyde involving SnCl4 and DMF has been studied by using the density functional method at the B3LYP/6-31G* * level. The structures and energies of the stationary points were calculated to produce the activation barriers. The transition states were confirmed by using vibration analysis and IRC calculations. Two reaction pathways were obtained and discussed. The results show that the reactions take place with high regioselectivity and mainly produce the product of the reaction of the 1-trichlorostannyl-2,3-butadiene with formaldehyde involving DMF, in good agreement with the available experiments.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2004年第20期2003-2006,F006,共5页
Acta Chimica Sinica
基金
国家自然科学基金 (No.30 370 337)
教育部"高校青年教师奖"
南京大学引进人才启动基金资助项目
