Structure, stability, electronic properties and NMR-shielding of the cucurbit[6]uril-spermine-complex

Journal of Inclusion Phenomena

Volumn 54, Issue 3-4, 2006, Pages 241-246

  Buschmann, H J ^a   Wego, A ^a   Zielesny, A ^b   Schollmeyer, E ^a  

^a DEUTSCHES TEXTILFORSCHUNGSZENTRUM NORD WEST E V   (Germany)

^b WESTPHALIAN UNIVERSITY OF APPLIED SCIENCES   (Germany)

Author keywords

B3LYP; Cucurbit 6 uril; DFT; GIAO; Host ligand complex; Induced fit; Key lock principle; NMR; Spermine

Indexed keywords

EID: 33646490415     PISSN: 09230750     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10847-005-8140-8     Document Type: Article

References (22)

1. R. Behrend, E. Meyer, and F. Rusche: Ann. Chem. 339, 1 (1905).
2. W.A. Freeman, W.L. Mock, and N.-Y. Shih: J. Am. Chem. Soc. 103, 7367 (1981).
3. W.L. Mock and N.-Y. Shih: J. Org. Chem. 51, 4440 (1986).
4. C. Meschke, H.-J. Buschmann, and E. Schollmeyer: Thermochim. Acta 297, 43 (1997).
5. R. Hoffmann, W. Knoche, C. Fenn, and H.-J. Buschmann: J. Chem. Soc. Faraday Trans. 90, 1507 (1994).
6. C. Marquez, R.R. Hudgins, and W.M. Nau: J. Am. Chem. Soc. 126, 5806 (2004).
7. D. Whang, Y.-M. Jeon, J. Heo, and K. Kim: J. Am. Chem. Soc. 118, 11333 (1996).
8. D. Whang and K. Kim: J. Am. Chem. Soc. 119(S), 451 (1997).
9. C. Meschke, H.-J. Buschmann, and E. Schollmeyer: Macromol. Rapid Commun. 19, 59 (1998).
10. C. Meschke, H.-J. Buschmann, and E. Schollmeyer: Polymer 40, 945 (1999).
11. H.-J. Buschmann, A. Wego, E. Schollmeyer, and D. Döpp: Supramol. Chem. 11, 225 (2000).
12. E. Schollmeyer, H.-J. Buschmann, K. Jansen, and A. Wego: Progr. Colloid Polym. Sci. 121, 39 (2002).
13. E.Schollmeyer , H.-J. Buschmann, K. Jansen, and A. Wego: Fixation strategies for macrocyclic ligands such as cyclodextrins or cucurbit[6]uril on polymeric surfaces In K.L. Mittal (ed.) Polymer Surface Modification: Relevante to Adhesion, Vol. 3 VSP, Utrecht (2004) S. pp. 341-351.
14. H.-J. Buschmann, L. Mutihac, E. Schollmeyer, J. Incl. Phenom., in press.
15. H. Isobe, S. Sato, J.W. Lee, H.-J. Kim, K. Kim, and E. Nakamura, Chem. Commun. 1549 (2005).
16. H.-J. Buschmann , A. Wego, A. Zielesny, and E. Schollmeyer: J. Incl. Phenom., in press.
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Kiene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople: Gaussian 03, Revision B.05, Gaussian, Inc, Pittsburgh PA (2003).
18. GaussView 3, Gaussian, Inc., Pittsburgh PA (2003).
19. C. Lee, W. Yang, and R.G. Parr: Phys. Rev. B. 37, 785 (1988).
20. A.D. Becke: J. Chem. Phys. 98, 5648 (1993).
21. J.R. Cheeseman, G.W. Trucks, T.A. Keith, and M.J. Frisch: J. Chem. Phys. 104, 5497 (1996).
22. J.B. Foresman and Æ. Frisch: Exploring Chemistry with Electronic Structure Methods, Gaussian, Inc, Pittsburgh PA (1996).