The protonation of cubane revisited

Angewandte Chemie - International Edition

Volumn 44, Issue 1, 2004, Pages 146-149

  Fokin, Andrey A ^a   Tkachenko, Boryslav A ^b,c   Gunchenko, Pavel A ^a   Schreiner, Peter R ^b,c  

^a NATIONAL TECHNICAL UNIVERSITY OF UKRAINE   (Ukraine)

^b JUSTUS LIEBIG UNIVERSITY   (Germany)

^c UNIVERSITY OF GEORGIA   (United States)

Author keywords

Computational chemistry; Cubane; Proton affinity; Rearrangements

Indexed keywords

CUBANE; DIMETHYL ETHER; HYDROCARBON; PROTON; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GAS; ION CYCLOTRON RESONANCE MASS SPECTROMETRY; PROTON TRANSPORT; REACTION ANALYSIS;

EID: 11244276944     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200461042     Document Type: Article

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35. [16]
36. -1.
37. 1 (even with tight convergence criteria) show that this method still does not handle this flat part of the PES properly; however, at MP2/6-31G* this structure is a true minimum.
38. -1).
39. -1 less stable than 24.
40. 3): δ = 17.4, 18.8, 33.5, 47.8, 48.0, 49.1, 63.5, 64.7 ppm; MS (m/z): 174, 139, 125, 103 (100%), 77, 63, 51.