Chemistry of the 2,5-didehydropyridine biradical: Computational, kinetic, and trapping studies toward drug design
Chemistry of the 2,5-didehydropyridine biradical: Computational, kinetic, and trapping studies toward drug design
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DOI：
10.1021/ja9730223
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发表时间：
1998-01-21
影响因子：
15
通讯作者：
Chen, P
中科院分区：
文献类型：
--
作者：
Hoffner, J;Schottelius, MJ;Chen, P
结合计算，动力学和捕获的2，5-二脱氢吡啶双自由基的研究发现，氢提取反应是可调的质子化。仅当反应在适量质子酸存在下发生时，在C，N-二炔基亚胺或氮杂烯二炔的热分解中观察到少量吡啶产物，这与定性理论预测以及从头计算一致。CASSCF和CASMP 2水平。这些研究结果的影响，更有选择性的抗肿瘤药物进行了讨论。
A combined computation, kinetic, and trapping study of the 2,5-didehydropyridine biradical finds the hydrogen abstraction reaction to be tunable by protonation. The observation of small amounts of pyridine products in the thermolysis of a C,N-dialkynylimine, or azaenediyne, only when the reaction occurs in the presence of moderate amounts of protic acid, is consistent with qualitative theoretical predictions as well as ab initio calculations at the CASSCF and CASMP2 levels. The implication of these findings for a more selective antitumor agent is discussed.