Tetradehydroadamantane-1,3,5,7-Di- And tetracations and their helium and hydride inclusion complexes: Spherical aromaticity and evidence for a bonding interaction between carbon and helium

Journal of Physical Chemistry A

Volumn 112, Issue 40, 2008, Pages 9906-9910

  Bucher, Götz ^a,c   Köhler, Felix ^b   Herges, Rainer ^b  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b UNIVERSITY OF KIEL   (Germany)

^c UNIVERSITY OF GLASGOW   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIZATION; CARBON; HYDRIDES;

BONDING INTERACTIONS; DELOCALIZED SYSTEMS; HYPERCONJUGATION; INCLUSION COMPLEX; METHYLENE BRIDGE; MINIMUM STRUCTURES; STABLE COMPLEXES; VALENCE ELECTRON;

ELECTRONS;

EID: 54849404402     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803594w     Document Type: Article

References (21)

1. Hirsch, A.; Chen, Z.; Jiao, H. Angew. Chem., Int. Ed. 2000, 39, 3915.
2. Chen, Z.; Jiao, H.; Hirsch, A.; Thiel, W. J. Mol. Model. 2001, 7, 161.
3. Saunders, M.; Jiménez-Vázques, H. A.; Cross, R. J.; Mroczkowski, S.; Freedberg, D.; Anet, F. A. L. Nature 1994, 367, 256.
4. Bühl, M.; Thiel, W.; Jiao, H.; Schleyer, P. v. R.; Saunders, M.; Anet, F. A. L. J. Am. Chem. Soc. 1994, 116, 6005.
5. Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Eikema Hommes, N. J. R. v. J. Am. Chem. Soc. 1996, 118, 6317.
6. Fokin, A. A.; Kiran, B.; Bremer, M.; Yang, X.; Jiao, H.; Schleyer, P. v. R.; Schreiner, P. R. Chem. Eur. J. 2000, 6, 1615.
7. Bremer, M.; Schleyer, P. v. R.; Schötz, K.; Kausch, M.; Schindler, M. Angew. Chem., Int. Ed. 1987, 26, 761.
8. (a) Herges, R.; Geuenich, D. J. Phys. Chem. A 2001, 105, 3214.
9. (b) Geuenich, D.; Hess, K.; Koehler, F.; Herges, R. Chem. Rev. 2005, 105, 3758.
10. 4+ by 145.6 kcal/mol.
11. Minima: CCSD(T)/cc-pVTZ//CCSD(T)/cc-pVDZ. Transition state: CCSD(T)/cc-pVTZ//B3LYP/6-31G*. Values without ZPE correction.
12. Bader, R. F. W. Atoms in Molecules; Clarendon Press: Oxford, U.K., 1990.
13. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev 1988, 88, 899.
14. Haaland, A.; Shorokhov, D. J.; Tverdova, N. V. Chem. Eur. J. 2004, 10, 4416.
15. Chan, M. S. W.; Arnold, D. R. Can. J. Chem. 1997, 75, 192.
16. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
17. Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
18. Kendall, R. A.; Dunning, T. H. J. Chem. Phys. 1992, 96, 6796.
19. Frisch, M. J. et al. Gaussian 03, revision D.02, Gaussian, Inc.: Wallingford, CT, 2004.
20. Molpro, version 2002.6; University of Birmingham: Birmingham, U.K., 1997.
21. Biegler-König, F. AIM 2000, version 1.0; Bielefeld University of Applied Sciences: Bielefeld, Germany, 1998.