Combined cristallographic and solution molecular dynamics study of allosteric effects in ester and ketone p-tert-butylcalix[4]arene derivatives and their complexes with acetonitrile, Cd(II), and Pb(II)

Journal of Physical Chemistry A

Volumn 112, Issue 46, 2008, Pages 11885-11894

  De Araujo, Alexandre S ^a   Piro, Oscar E ^b   Castellano, Eduardo E ^a   De Namor, Angela F Danil ^c  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b FACULTAD DE CIENCIAS EXACTAS   (Argentina)

^c UNIVERSITY OF SURREY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; ATOMIC SPECTROSCOPY; COORDINATION REACTIONS; DYNAMICS; ESTERIFICATION; ESTERS; HYDROPHILICITY; IONS; KETONES; LEAD ALLOYS; METAL COMPLEXES; METAL IONS; METALLIC COMPOUNDS; MOLECULAR DYNAMICS; MOLECULES; ORGANIC COMPOUNDS; OXYGEN; QUANTUM CHEMISTRY;

ACETONITRILE MOLECULES; ACETONITRILE SOLUTIONS; ALLOSTERIC EFFECTS; ARENE DERIVATIVES; BIFUNCTIONAL; CALIX[4]ARENE DERIVATIVES; CALIXARENE; CAVITY INTERACTIONS; MD SIMULATIONS; MECN MOLECULES; METAL COORDINATION SPHERES; METAL ION BINDINGS; ONE HANDS; PENDANT GROUPS; SOLVATION EFFECTS; SPECTROSCOPIC DATUMS; STATE MOLECULES; STRUCTURAL INFORMATIONS; WEAK EFFECTS; X-RAY DIFFRACTIONS;

CADMIUM COMPOUNDS;

EID: 57149143984     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp804198c     Document Type: Article

References (23)

1. Asfari, Z. Calixarenes 2001; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2001.
2. Gutsche, C. D. Calixarenes revisited; Royal Society of Chemistry: Cambridge, England, 1998.
3. Vicens, J.; Asfari, Z.; Harrowfield, J. M. Calixarenes 50th anniversary: commemorative issue; Kluwer Academic: Dordrecht, The Netherlands, 1995.
4. Vicens, J.; Böhmer, V. Calixarenes: a versatile class of macrocyclic compounds; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1991.
5. Danil de Namor, A. F.; Chahine, S.; Kowalska, D.; Castellano, E. E.; Piro, O. E. J. Am. Chem. Soc. 2002, 124, 12824.
6. de Ara-jo, A. S.; Piro, O. E.; Castellano, E. E.; de Namor, A. F. D. Combined Crystallographic and In Vacuum Molecular Dynamics Study of Allosteric Effects in Ester and Ketone p-tert-butyl Calix[4]arene Derivatives and their Complexes with Acetonitrile, Cd(II) and Pb(II), submitted for publication, 2008.
7. Van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. J. Comput. Chem. 2005, 26, 1701.
8. Jorgensen, W. L.; Maxwell, D. S.; TiradoRives, J. J. Am. Chem. Soc. 1996, 118, 11225.
9. de Araujo, A. S.; Sonoda, M. T.; Piro, O. E.; Castellano, E. E. J. Phys. Chem. B 2007, 111, 2219.
10. Baaden, M.; Burgard, M.; Boehme, C.; Wipff, G. Phys. Chem. Chem. Phys. 2001, 3, 1317.
11. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089.
12. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577.
13. Berendsen, H. J. C.; Postma, J. P. M.; Vangunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
14. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
15. Denamor, A. F. D.; Desueros, N. A.; Mckervey, M. A.; Barrett, G.; Neu, F. A.; Schwingweill, M. J. J. Chem. Soc., Chem. Commun. 1991, 1546.
16. Arnaudneu, F.; Collins, E. M.; Deasy, M.; Ferguson, G.; Harris, S. J.; Kaitner, B.; Lough, A. J.; Mckervey, M. A.; Marques, E.; Ruhl, B. L.; Schwingweill, M. J.; Seward, E. M. J. Am. Chem. Soc. 1989, 111, 8681.
17. Pitarch, N.; Walker, A.; Malone, J. F.; McGarvey, J. J.; McKervey, M. A.; Creaven, B.; Tobin, D. Gaz, Chim. Ital. 1997, 127, 717.
18. Abidi, R.; Baker, M. V.; Harrowfield, J. M.; Ho, D. S. C.; Richmond, W. R.; Skelton, B. W.; White, A. H.; Varnek, A.; Wipff, G. Inorg. Chim. Acta 1996, 246, 275.
19. Danil de Namor, A. F.; Castellano, E. E.; Salazar, L. E. P.; Piro, O. E.; Jafou, O. Phys. Chem. Chem. Phys. 1999, 1, 285.
20. Danil de Namor, A. F.; Kowalska, D.; Castellano, E. E.; Piro, O. E.; Velarde, F. J. S.; Salas, J. V. Phys. Chem. Chem. Phys. 2001, 3, 4010.
21. Danil de Namor, A. F.; Piro, O. E.; Salazar, L. E. P.; Aguilar-Cornejo, A. F.; Al-Rawi, N.; Castellano, E. E.; Velarde, F. J. S. J. Chem. Soc., Faraday Trans. 1998, 94, 3097.
22. Tsoucaris, G.; Atwood, J. L.; Lipkowski, J. North Atlantic Treaty Organization. Scientific Affairs Division. Crystallography of supramolecular compounds; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1996.
23. Guilbaud, P.; Varnek, A.; Wipff, G. J. Am. Chem. Soc. 1993, 115, 8298.