Using density functional theory M06-2X functional in combination with 6-311++G** basis set, we have obtained six types of highly strained dienophiles (1-6). The Diels-Alder reactions of 1-6 with butadiene (A), cyclopentadiene (B) and 3,6-bis(trifluoromethyl)-tetrazine (C) have been investigated. Calculated results show that these Diels-Alder reactions are both thermodynamically and kinetically feasible. The endo Diels-Alder reactions of 1-6 with A and B are more favorable than their exo Diels-Alder reactions, which originates from the distortion energy differences of A and B. The low activation energy of the Diels-Alder reactions of 1-6 with C arises from the electron-withdrawing group CF₃ in C, which is consistent with the previous results (J. Am. Chem. Soc. 2013, 135, 15642). The Diels-Alder reactions of 1-6 with the three dienes give a family of novel propellanes but not six-membered carbocycles.

使用密度泛函理论M06-2X功能结合6-311 ++ G **基组，我们得到6种高度应变的亲二烯体（1 - 6）。的狄尔斯-阿尔德反应1 - 6与丁二烯（甲），环戊二烯（乙）和3,6-双（三氟甲基）-tetrazine（Ç）进行了研究。计算结果表明，这些狄尔斯-阿尔德反应在热力学和动力学上都是可行的。的内切的狄尔斯-阿尔德反应1 - 6与甲和乙比它们更有利的外Diels-Alder反应源自A和B的畸变能差。的狄尔斯-阿尔德反应的活化能较低1 - 6与Ç起因于吸电子基团CF ₃在Ç，这与前面的结果一致（J.化学会志。 2013，135，15642）。 。的狄尔斯-阿尔德反应1 - 6与三种二烯得到家族新颖螺桨的但不是六元碳环。