Title
Protonation of cubane in the gas phase: A high-level ab initio and DFT study
Date Issued
03 March 2003
Access level
metadata only access
Resource Type
journal article
Author(s)
Consejo Superior de Investigaciones Científicas
Abstract
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).
Start page
1044
End page
1046
Volume
42
Issue
9
Language
English
OCDE Knowledge area
Química
Subjects
Scopus EID
2-s2.0-0037416269
Source
Angewandte Chemie - International Edition
ISSN of the container
14337851
Sources of information:
Directorio de Producción Científica
Scopus