Protonation of cubane in the gas phase:: A high-level ab initio and DFT study

被引：13

作者：

Abboud, JLM

Koppel, IA

Dávalos, JZ

Burk, P

Koppel, I

Quintanilla, E

机构：

[1] CSIC, Inst Quim Fis Rocasolano, Madrid 28006, Spain

[2] Univ Tartu, Inst Phys Chem, EE-51014 Tartu, Estonia

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2003年 / 42卷 / 09期

关键词：

D O I：

10.1002/anie.200390269

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The tetracyclo[4.2.0.02,4.03,8] oct-7-ylium cation is the protonation product of cubane (1) in the gas phase according to ab initio and DFT calculations. At the G2(MP2) level, the calculated gas-phase basicity of 1 is about 60 kcalmol-1 larger than that determined experimentally. The experimental thermodynamics are consistent with fast deprotonation of 2 to give cuneane (3).

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页码：1044 / +

页数：4

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