Structural flexibility of DABCO. Ab initio and DFT benchmark study

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• 作者：Anton S. Nizovtsev ; Maxim R. Ryzhikov ; Svetlana G. Kozlova ; ^{sgk@niic.nsc.ru}
• 关键词：Bicyclo[2.2.2]octane ; Conformations ; Twisting potential ; Ab initio calculations
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：667
• 期：Complete
• 页码：87-90
• 全文大小：614 K
• 卷排序：667

文摘

Extremely flat twisting potential is predicted for DABCO. M11 and MN12-SX functionals are recommended. Entropic effects play important role in stabilization of twisted conformers.