A comparative molecular dynamics study on the complexation of alkali metal cations by a poly-ethylene-glycol type podand in water and in dichloromethane

Journal of Molecular Structure: THEOCHEM

Volumn 946, Issue 1-3, 2010, Pages 77-82

  Valente, Mário ^a   Sousa, Sérgio Filipe ^a   Magalhaes A L ^a   Freire, Cristina ^a  

^a UNIVERSITY OF PORTO   (Portugal)

Author keywords

Alkali cation extraction; Ethylene glycol type podands; Molecular dynamics simulations

Indexed keywords

EID: 77649192113     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.10.025     Document Type: Article

References (38)

1. Weber E., and Vögtle F. Inorg. Chim. Acta 45 (1980) L65
2. Unpublished results from our Laboratory.
3. Bovill M.J., Chadwick D.J., and Sutherland I.O. J. Chem. Soc. Perkin II (1989) 1529
4. Wipff G., Weiner P., and Kollman P. J. Am. Chem. Soc. 104 (1982) 3249
5. Grootenhuis P.D.J., and Kollman P. J. Am. Chem. Soc. 111 (1989) 2152
6. Mazor M.H., McCammon J.A., and Lybrand T.P. J. Am. Chem. Soc. 112 (1990) 4411
7. Wang J., and Kollman P. J. Am. Chem. Soc. 120 (1998) 11106
8. Vayssière P., and Wipff G. Phys. Chem. Chem. Phys. 5 (2003) 2842
9. Troxler L., and Wipff G. J. Am. Chem. Soc. 116 (1994) 1468
10. Kollman P.A., Wipff G., and Singh U.C. J. Am. Chem. Soc. 107 (1985) 2112
11. Grootenhuis P.D.J., Kollmann P.A., Groenen L.C., Reinhoudt D.N., Van Hummel G.J., Ugozzoli F., and Andreetti G.D. J. Am. Chem. Soc. 112 (1990) 4165
12. Miyamoto S., and Kollman P.A. J. Am. Chem. Soc. 114 (1992) 3668
13. Varnek A., and Wipff G. J. Comput. Chem. 17 (1996) 1520
14. Thuéry P., Nierlich M., Lamare V., Dozol J.-F., Asfari Z., and Vicens J. Supramol. Chem. 8 (1997) 319
15. Sieffert N., and Wipff G. J. Phys. Chem. B 110 (2006) 19497
16. Nazarenko A.Y., Baulin V.E., Lamb J.D., Volkova T.A., Varnek A.A., and Wipff G. Solvent Extr. Ion Exch. 17 (1999) 495
17. Auffinger P., and Wipff G. J. Am. Chem. Soc. 113 (1991) 5976
18. Solov'ev V.P., Baulin V.E., Strakhova N.N., Kazachenko V.P., Belski V.K., Varnek A.A., Volkova T.A., and Wipff G. J. Chem. Soc. Perkin II (1998) 1489
19. Frensdorff H.K. J. Am. Chem. Soc. 93 (1971) 4684
20. Case D.A., Darden T., Cheatham T., Simmerling C.L., Wang J., Duke R.E., Luo R., Merz K.M., Perlman D.A., Crowley M., Walker R.C., Zhang W., Wang B., Hayik S., Roitberg A., Seabra G., Wong K.F., Paesani F., Wu X., Brozell S., Tsui V., Gohlke H., Yang L., Tan C., Mongan J., Hornak V., Cui G., Berosa P., Mathews D.H., Schafmeister C., Ross W.S., and Kollman P.A. AMBER 9 (2006), University of California, San Francisco
21. Wang J., Wang W., Kollman P.A., and Case D.A. J. Mol. Graph. Model. 25 (2006) 247
22. Wang J., Wolf R.M., Caldwell J.W., Kollman P.A., and Case D.A. J. Comput. Chem. 25 (2004) 1157
23. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford CT
24. Åqvist J. J. Phys. Chem. 94 (1990) 8021
25. Fox T., and Kollman P.A. J. Phys. Chem. B 102 (1998) 8070
26. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., and Klein M.L. J. Chem. Phys. 79 (1983) 926
27. Troxler L., and Wipff G. J. Am. Chem. Soc. 116 (1994) 1468-1480
28. Cancès E., and Mennucci B. J. Math. Chem. 23 (1998) 309
29. Mennucci B., Cammi R., and Tomasi J. J. Chem. Phys. 110 (1999) 6858
30. Straatsma T.P., and McCammon J.A. J. Chem. Phys. 90 (1989) 3300
31. Straatsma T.P., and McCammon J.A. J. Chem. Phys. 91 (1989) 3631
32. Ranghino G., Romano S., Lehn J.M., and Wipff G. J. Am. Chem. Soc. 107 (1985) 7873
33. Ha Y.L., and Chakraborty A.K. J. Phys. Chem. 95 (1991) 10781
34. Mootz D., Albert A., Shaefgen S., and Stäben D. J. Am. Chem. Soc. 116 (1994) 12045
35. Russel D.W. Chem. Brit. 13 (1977) 354
36. Auffinger P., and Wipff G. J. Am. Chem. Soc. 113 (1991) 5975
37. Kowall T., and Geiger A. J. Phys. Chem. 98 (1994) 6216
38. Guilbaud P., Varnek A., and Wipff G. J. Am. Chem. Soc. 115 (1993) 8298