Theoretical study of structure and properties of a molecular reactor based on the urea-linked β-cyclodextrin dimer

Journal of Molecular Structure: THEOCHEM

Volumn 809, Issue 1-3, 2007, Pages 95-102

  Blenke, Christian ^a   Da Silva, Valdilei J ^a   Junqueira, Georgia M A ^a   De Almeida, Wagner B ^b   Dos Santos, Hélio F ^a  

^a FEDERAL UNIVERSITY OF JUIZ DE FORA   (Brazil)

^b FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

Cyclodextrin; Indigo; Molecular reactor; ONIOM

Indexed keywords

EID: 34047272332     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.01.029     Document Type: Article

References (25)

1. Szejtli J. Chem. Rev. 98 (1998) 1743
2. Rekharsky M.V., and Inoue Y. Chem. Rev. 98 (1998) 1875
3. Easton C.J., and Lincoln S.F. Modified cyclodextrins, scaffolds and templates for supramolecular chemistry (1999), Imperial College Press, Danvers, MA, USA
4. Barr L., Dumanski P.G., Easton C.J., Harper J.B., Lee K., Lincoln S.F., Meyer A.G., and Simpson J.S. J. Incl. Phenom. Macrocycl. Chem. 50 (2004) 19
5. Easton C.J., Lincoln S.F., Barr L., and Onagi H. Chem. Eur. J. 10 (2004) 3120
6. Lipkowitz K.B. Chem. Rev. 98 (1998) 1829
7. Liu L., and Guo Q.X. J. Incl. Phenom. Macrocycl. Chem. 50 (2004) 95
8. Beà I., Gotsev M.G., Ivanov P.M., Jaime C., and Kollman P.A. J. Org. Chem. 71 (2006) 2056
9. Maestre I., Beà I., Ivanov P.M., and Jaime C. Theor. Chem. Acc. 117 (2007) 85
10. Casadesús R., Moreno M., and lluch J.M. J. Photochem. Photobiol., A: Chem. 173 (2005) 365
11. Britto M.A.F.O., Nascimento Jr. C.S., and Dos Santos H.F. Quimica Nova 27 (2004) 882
12. Nascimento Jr. C.S., Dos Santos H.F., and De Almeida W.B. Chem. Phys. Lett. 397 (2004) 422
13. Nascimento Jr. C.S., Anconi C.P.A., Dos Santos H.F., and De Almeida W.B. J. Phys. Chem. A 109 (2005) 3209
14. Easton C.J., Harper J.B., and Lincoln S.F. New J. Chem. (1998) 1163
15. Harper J.B., Easton C.J., and Lincoln S.F. Tetrahedron Lett. 44 (2003) 5815
16. Stewart J.J.P. J. Comput. Chem. 209 (1989) 221
17. Becke A.D. J. Chem. Phys. 98 (1993) 5648
18. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
19. Hehre W.J., Ditchfield R., and Pople J.A. J. Chem. Phys. 56 (1972) 2257
20. Dapprich S., Komáromi I., Byun K.S., Morokuma K., and Frisch M.J. J. Mol. Struct. (Theochem) 462 (1999) 1
21. Gaussian 03, Revision D.01, 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. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, 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, J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.
22. Wenz G., Han B.-H., and Müller A. Chem. Rev. 106 (2006) 782
23. Klein C.Th., Polheim D., Viernstein H., and Wolschann P. Pharm. Res. 17 (2000) 358
24. Casadesús R., Moreno M., González-Lafont A., LLuch J.M., and Repasky M.P. J. Comput. Chem. 25 (2004) 99
25. Russell G.A., and Kaupp G. J. Am. Chem. Soc. 91 (1969) 3851