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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Protonated tert-pentyl dication (C5H122+, isopentane dication)
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Protonated tert-pentyl dication (C5H122+, isopentane dication)

机译：质子化叔戊基指示剂（C5H122 +，异戊烷指示剂）

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摘要

Structures of the tert-pentyl cation (C5H11+) and its protonated dication (C5H122+, isopentane dication) were studied using ab initio methods at the MP2/cc-pVTZ level. Both C-C and C-H hyperconjugatively stabilized structures 1 and 2, respectively, were found to be minima on the potential energy surface (PES) of the tert-pentyl cation. Structure 1 was computed to be about as stable as structure 2 (slightly more stable by 0.5 kcal mol(-1)). Inter-conversion between 1 and 2 through transition state 3 has a kinetic barrier of only 1.5 kcal mol(-1). The C-H protonated form (H3C)(2)C+CH2CH4+ 4 was found to be the global minimum for the protonated tert-pentyl dication. Charges and C-13 NMR chemical shifts of the dication 4 were calculated and compared to those of monocation 1 to study the effect of the additional charge in the dication.
机译：在MP2 / cc-pVTZ水平上使用从头算方法研究了叔戊基阳离子（C5H11 +）及其质子化指示（C5H122 +，异戊烷指示）的结构。发现C-C和C-H超共轭稳定的结构1和2在叔戊基阳离子的势能表面（PES）上是最小的。计算出的结构1与结构2差不多稳定（通过0.5 kcal mol（-1）稍微稳定一些）。 1和2之间通过过渡态3的相互转换具有仅1.5 kcal mol（-1）的动力学势垒。发现C-H质子化形式（H3C）（2）C + CH2CH4 + 4是质子化叔戊基指示剂的整体最小值。计算了指示剂4的电荷和C-13 NMR化学位移，并将其与单阳离子1的电荷和C-13 NMR化学位移进行比较，以研究附加电荷在指示剂中的作用。

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