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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