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

Angewandte Chemie - International Edition

Volumn 42, Issue 9, 2003, Pages 1044-1046

  Abboud, José Luis M ^a   Koppel, Ilmar A ^b   Dávalos, Juan Z ^a   Burk, Peeter ^b   Koppel, Ivar ^b   Quintanilla, Esther ^a  

^a INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^b UNIVERSITY OF TARTU   (Estonia)

Author keywords

Ab initio calculations; Basicity; Cubanes; Density functional calculations; Gas phase reactions

Indexed keywords

DISCRETE FOURIER TRANSFORMS; POSITIVE IONS; THERMODYNAMICS;

DEPROTONATION;

PARAFFINS;

CUBANE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CALCULATION; ENERGY TRANSFER; GAS; INFRARED SPECTROSCOPY; ISOMERISM; MOLECULAR DYNAMICS; PROTON TRANSPORT; THEORY;

EID: 0037416269     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200390269     Document Type: Article

References (25)

1. 4.7] octane.
2. b) P. E. Eaton, T W. Cole, Jr., J. Am. Chem. Soc. 1964, 86, 962-964;
3. c) P. E. Eaton, Angew. Chem. 1992, 104, 1447-1462; Angew. Chem. Int. Ed. Engl. 1992, 31, 1421 -1436;
4. c) P. E. Eaton, Angew. Chem. 1992, 104, 1447-1462; Angew. Chem. Int. Ed. Engl. 1992, 31, 1421-1436;
5. d) T Yildirim, P. M. Gehring, D. A. Neumann, P. E. Eaton, T. Emrick, Carbon 1998, 36, 809-815.
6. I. Santos, D. W. Balogh, C. W. Doecke, A. G. Marshall, L. A. Paquette, J. Am. Chem. Soc. 1986, 108, 8183-8185.
7. E. P. L. Hunter, S. G. Lias, J. Phys. Chem. Ref. Data 1998, 27, 413-656.
8. Full computational details are given in the Supporting Information.
9. + (see Supporting Information).
10. P. Politzer, L. N. Domelsmith, L. Abrahmsen, J. Phys. Chem. A 1984, 88, 1752-1758.
11. a) A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652;
12. b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789;
13. c) S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200-1211;
14. d) P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623-11627.
15. W. J. Hehre, L. Radom, P. von R. Schleyer, J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
16. J. B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed., Gaussian Inc., Pittsburgh, 1996.
17. H. Jiao, P. von R. Schleyer, J. Am. Chem. Soc. 1995, 117, 11529-11535.
18. L. A. Curtiss, K. Raghavachari, J. A. Pople, J. Chem. Phys. 1993, 98, 1293-1298.
19. For example, see D. W. Rogers, J. Mol. Struct. 2000, 556, 207-215, and references therein.
20. 6.8]octane.
21. b) L. Cassar, P. E. Eaton, J. Halpern, J. Am. Chem. Soc. 1970, 92, 6366-6368.
22. a) J.-L. M. Abboud, O. Castaño, J. Z. Dávalos, P. Jiménez, R. Gomperts, P. Müller, M. V. Roux, J. Org. Chem. 2002, 67, 1057-1060;
23. b) J.-L. M. Abboud, O. Castaño, J. Z. Dávalos, R. Gomperts, Chem. Phys. Lett. 2001, 337, 327-330.
24. R. Wolfshütz, H. Schwarz, Int. J. Mass Spectrom. Ion Phys. 1980, 33, 291-297.
25. S. Moss, B. T. King, A. de Meijere, S. I. Kozhushkov, P. E. Eaton, J. Michl, Org. Lett. 2001, 3, 2375-2377.