Protonation of Cubane in the Gas Phase: A High-Level Ab Initio and DFT Study

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 kcal mol−1 larger than that determined experimentally. The experimental t...

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Bibliographic Details
Published in:Angewandte Chemie (International ed.) 2003-03, Vol.42 (9), p.1044-1046
Main Authors: Abboud, José-Luis M., Koppel, Ilmar A., Dávalos, Juan Z., Burk, Peeter, Koppel, Ivar, Quintanilla, Esther
Format: Article
Language:English
Subjects:
ab initio calculations
basicity
cubanes
density functional calculations
gas-phase reactions
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Summary: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 kcal mol−1 larger than that determined experimentally. The experimental thermodynamics are consistent with fast deprotonation of 2 to give cuneane (3).
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200390269