Computational study of carbon-hydrogen bond deprotonation by alkali metal superbases
Computational study of carbon-hydrogen bond deprotonation by alkali metal superbases
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DOI：
10.1016/j.comptc.2013.06.041
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发表时间：
2013-09-01
影响因子：
2.8
通讯作者：
Cundari, Thomas R.
中科院分区：
文献类型：
--
作者：
Pardue, Daniel B.;Gustafson, Samantha J.;Cundari, Thomas R.
使用密度泛函理论计算分析了碱金属酰胺“超碱”对烃 C-H 键的去质子化。探讨了碱金属、酰胺取代基（NH2 与 NH（环己基））、溶剂（隐式和显式）和底物（甲烷与甲苯）的作用。此外，哈米特和能量分解分析用于评估这些过渡态中电荷分布的性质。讨论了本研究对天然气（如甲烷和乙烷）中强 C-H 键断裂的影响。由 Elsevier B.V. 出版
Deprotonation of hydrocarbon C-H bonds by alkali metal amide "superbases" is analyzed with the use of density functional theory calculations. The role of alkali metal, amide substituents (NH2 versus NH(cyclohexyl)), solvent (implicit and explicit), and substrate (methane versus toluene) are probed. Additionally, Hammett and energy decomposition analyses are utilized to assess the nature of the charge distribution in these transition states. Implications of the present study for the cleavage of strong C-H bonds found in natural gas, such as methane and ethane, are discussed. Published by Elsevier B.V.