Recognition of carboxylate and dicarboxylates by azophenol-thiourea derivatives: A theoretical host-guest investigation

Journal of Molecular Structure: THEOCHEM

Volumn 686, Issue 1-3, 2004, Pages 47-55

  Ruangpornvisuti, Vithaya ^a  

^a CHULALONGKORN UNIVERSITY   (Thailand)

Author keywords

Acetate; AM1; Anion recognition; Azophenol; DFT; Dicarboxylate; ONIOM; Thiourea

Indexed keywords

ACETIC ACID; ADIPIC ACID; AMINE; AZELAIC ACID; CARBOXYLIC ACID; DICARBOXYLIC ACID DERIVATIVE; GLUTARIC ACID; HYDROGEN; MALONIC ACID; OXALIC ACID; PHENOL DERIVATIVE; PIMELIC ACID; SUCCINIC ACID; THIOUREA DERIVATIVE;

ARTICLE; CHEMICAL BINDING; GEOMETRY; HYDROGEN BOND; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; MOLECULAR STABILITY; THERMODYNAMICS;

EID: 7044270938     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.08.007     Document Type: Article

References (24)

1. C. Suksai, and T. Tunulani Chem. Soc. Rev. 32 2003 192
2. R. Kato, S. Nishizawa, T. Hayashita, and N. Teramae Tetrahedron Lett. 42 2001 5053
3. D.H. Lee, K.H. Lee, and J.-I. Hong Org. Lett. 3 2001 5
4. D.H. Lee, H.Y. Lee, K.H. Lee, and J.-I. Hong Chem. Commun. 2001 (1188)
5. D.H. Lee, H.Y. Lee, and J.-I. Hong Tetrahedron Lett. 43 2002 7273
6. D. Jiménez, R. Martínez-Máñnez, F. Sancenón, and J. Soto Tetrahedron Lett. 43 2002 2823
7. P. Piatek, and J. Jurczak Chem. Commun. (2002) 2450
8. T. Gunnlaugsson, A.P. Davis, J.E. O'Brien, and M. Glynn Org. Lett. (2002) 2449
9. A. Fan, H.K. Hong, S. Valiyaveettil, and J.J. Vittal J. Supramol. Chem. 2 2002 247
10. H. Baerrigter, L. Grave, W.M. Nissink, L.A.J. Chrisstoffels, J.H. Vander Maas, W. Verboom, F. de Jong, and D.N. Reindoudt Org. Chem. 63 1998 4174
11. E. Fan, S.A. Van Arman, D. Kincaid, and A.D. Hamilton J. Am. Chem. Soc. 115 1993 369
12. K.H. Lee, and J.-I. Hong Tetrahedron Lett. 41 2000 6083
13. M.J.S. Dewar, and C.H. Reynolds J. Comp. Chem. 2 1986 140
14. A.D. Becke Phys. Rev. A38 1988 3098
15. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B37 1988 385
16. F. Maseras, and K. Morokuma J. Comp. Chem. 16 1995 1170
17. S. Humbel, S. Sieber, and K. Morokuma J. Chem. Phys. 105 1996 1959
18. J.J.P. Stewart Comp. Chem. 10 1989 209
19. M. Remko, O.A. Walsh, and W.G. Richards J. Phys. Chem. A. 105 2001 6926
20. M. Remko J. Phys. Chem. A. 106 2002 5005
21. S. Dapprich, I. Komaromi, K.S. Byun, K. Morokuma, and M.J. Frisch J. Mol. Struct. (Theochem) 1 1999 461
22. 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, 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 03, Revision B.03, Gaussian, Inc., Pittsburgh PA, 2003.
23. P. Flükiger, H.P. Lüthi, S. Portmann, and J. Weber molekel 4.3 2000 Swiss Center for Scientific Computing Manno, Switzerland
24. J.W.Ochterski, Thermochemistry in Gaussian Inc., 2000.