利用位压应变获得超碱基

Journal of The Chemical Society, Chemical Communications Pub Date : 1995-01-01 DOI:10.1039/C39950001543

R. Notario, J. Elguero

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引用次数: 13

摘要

四面体及其质子化形式的理论计算(G2，几何结构完全优化)得出结论:四面体应为超碱[298 K时的质子亲和(PA)， 252.0 kcal mol-1 (1 cal = 4.184 J)];通过14个实验PA值检验G2法的性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Harnessing steric strain to obtain superbases

Theoretical calculations (G2 with complete optimization of the geometry) of tetrahedrane and its protonated form lead to the conclusion that tetrahedtane should be a superbase [proton affinity (PA) at 298 K, 252.0 kcal mol–1(1 cal = 4.184 J)]; the performance of the G2 method was checked against 14 experimental PA values.

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