A computational study of tetrahedrene: strained alkene or dicarbene?
A computational study of tetrahedrene: strained alkene or dicarbene?
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四面体的计算研究：应变烯烃还是二碳烯？
DOI：
10.1021/jo000941u
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发表时间：
2001
期刊：
影响因子：
--
通讯作者：
J. S. Harris
中科院分区：
文献类型：
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作者：
R. Sauers;J. S. Harris
在RCCD/cc-pVDZ水平上对四面体的计算研究得出了最低能量振动模式为660 cm（-1）的单态结构。相应的三重态被发现是ca。37 kcal/mol的能量低于单重态。单重态的生成热估计为270千卡/摩尔。发现同分异构的单线态双环二卡宾双-双环[1.1.0]亚环丁基的能量比四氢杂环戊二烯低约94千卡/摩尔。
A computational study of tetrahedrene at the RCCD/cc-pVDZ level led to a singlet-state structure with a lowest energy vibrational mode of 660 cm(-1). The corresponding triplet state was found to be ca. 37 kcal/mol lower in energy than the singlet state. The heat of formation of the singlet state was estimated to be 270 kcal/mol. An isomeric singlet bicyclic dicarbene bis-bicyclo[1.1.0]cyclobutylidene was found to be approximately 94 kcal/mol lower in energy than tetrahedrene.