Ab initio and density functional study of complexes between the methylamines and water

Journal of Physical Chemistry A

Volumn 106, Issue 13, 2002, Pages 3185-3190

  Mmereki, Baagi T ^a   Donaldson, D J ^a  

^a UNIVERSITY OF TORONTO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXES;

ADSORPTION; AMINES; BINDING ENERGY; CONDENSATION; HYDROGEN BONDS; MOLECULES; PHASE INTERFACES; PROBABILITY DENSITY FUNCTION; THERMODYNAMICS;

COMPLEXATION;

EID: 0037018232     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013694m     Document Type: Article

References (44)

1. Vaida, V.; Daniel, J.S.; Kjaergaard, H.G.; Goss, L.M.; Tuck, A.F. Quart. J. R. Met. Soc. 2001, 127, 1627.
2. Staikova, M.; Donaldson, D.J. Phys. Chem. Chem Phys. 2001, 3, 1999; Phys. Chem. Earth C 2001, 26, 473.
3. Staikova, M.; Donaldson, D.J. Phys. Chem. Chem Phys. 2001, 3, 1999; Phys. Chem. Earth C 2001, 26, 473.
4. Vaida, V.; Headrick, J.E. Phys. Chem. Earth C 2001, 26, 479.
5. Heterogeneous and Liquid-Phase Processes; Warneck, P., Ed.; Springer-Verlag: Berlin, 1996.
6. Kolb, C.E.; Worsnop, D.R.; Zahniser, M.S.; Davidovits, P.; Keyser, L.F.; Leu, M.T.; Molina, M.J.; Hanson, D.R.; Ravishankara, A.R.; Williams, L.R.; Tolbert, M.A. In Progress and Problems in Atmospheric Chemistry; Barker, J.R., Ed.; World Scientific Publishing: Singapore, 1995.
7. Nathanson, G.M.; Davidovits, P.; Worsnop, D.R.; Kolb, C.E. J. Phys. Chem. 1996, 100, 13007.
8. Molina, M.J.; Molina, L.T.; Kolb, C.E. Annu. Rev. Phys. Chem. 1996, 47, 327.
9. Donaldson, D.J.; Guest, J.A.; Goh, M.C. J. Phys. Chem. 1995, 99, 9313.
10. Bishenden, E.; Donaldson, D.J. J. Phys. Chem. A 1998, 102, 4638.
11. Donaldson, D.J. J. Phys. Chem. A 1999, 103, 62.
12. Donaldson, D.J.; Anderson, D. J. Phys. Chem. A 1999, 103, 871.
13. Demou, E.; Donaldson, D.J. J. Phys. Chem. A 2002, 106, 982.
14. Mmereki, B.T.; Donaldson, D.J.; Hicks, J.M. J. Phys. Chem. A 2000, 104, 10789.
15. Davidovits, P.; Hu, J.H.; Worsnop, D.R.; Zahniser, M.S.; Kolb, C.E. Faraday Discuss. 1995, 100, 65 and references therein.
16. Adamson, A.W. Physical Chemistry of Surfaces, 5th ed.; Wiley-Interscience: New York, 1990.
17. Simonelli, D.; Shultz, M.J. J. Chem. Phys. 2000, 112, 6804.
18. Uras, N.; Buch, V.; Devlin, J.P. J. Phys. Chem. B 2000, 104, 9203.
19. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, J.A.; Montgomery, J.A., Jr.; Stratamann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Peterson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gpmperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
20. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Gill, P.M.W.; Johnson, B.G.; Robb, M.A.; Cheeseman, J.R.; Keith, T.; Petersson, G.A.; Montgomery, J.A.; Raghavachari, K.; Al-Laham, M.A.; Zakrzewski, V.G.; Ortiz, J.V.; Foresman, J.B.; Cioslowski, J.; Stefanov, B.B.; Nanayakkara, A.; Challacombe, M.; Peng, C.Y.; Ayala, P.Y.; Chen, W.; Wong, M.W.; Andres, J.L.; Replogle, E.S.; Gomperts, R.;. Martin, R.L.; Fox, D.J.; Binkley, J.S.; Defrees, D.J.; Baker, J.; Stewart, J.P.; Head-Gordon, M.; Gonzalez, C.; Pople, J.A. Gaussian 94, revision D.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
21. Latajka, Z.; Bouteiller, Y. J. Chem. Phys. 1994, 101, 9793.
22. Kim, K.; Jordan, K.D. J. Phys. Chem. 1994, 98, 10089.
23. Del Bene, J.E.; Person, W.B.; Szczepaniak, K. J. Phys. Chem. 1995, 99, 10705.
24. Florian, J.; Johnson, B.G. J. Phys. Chem. 1994, 98, 3681. Stephens, P.J.; Devlin, F.J.; Chabalowski, C.F.; Frisch, M.J. J. Phys. Chem. 1994, 98, 11623. Wang, J.; Eriksson, L.A.; Boyd, R.J.; Shi, Z.; Johnson, B.G. J. Phys. Chem. 1994, 98, 1844.
25. Florian, J.; Johnson, B.G. J. Phys. Chem. 1994, 98, 3681. Stephens, P.J.; Devlin, F.J.; Chabalowski, C.F.; Frisch, M.J. J. Phys. Chem. 1994, 98, 11623. Wang, J.; Eriksson, L.A.; Boyd, R.J.; Shi, Z.; Johnson, B.G. J. Phys. Chem. 1994, 98, 1844.
26. Florian, J.; Johnson, B.G. J. Phys. Chem. 1994, 98, 3681. Stephens, P.J.; Devlin, F.J.; Chabalowski, C.F.; Frisch, M.J. J. Phys. Chem. 1994, 98, 11623. Wang, J.; Eriksson, L.A.; Boyd, R.J.; Shi, Z.; Johnson, B.G. J. Phys. Chem. 1994, 98, 1844.
27. Takagi, K.; Kojima, T. J. Phys. Soc. Jpn. 1971, 30, 1145.
28. Wollrab, J.E.; Laurie, V.W. J. Chem. Phys. 1968; 48, 5058.
29. (a) Herzberg, G. Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules; Krieger: Malabar, FL, 1991.
30. (b) Pople, J.A.; Scott, A.P.; Wong, M.W.; Radom, L. Isr. J. Chem. 1993, 33, 354.
31. Rablen, P.R.; Lockman, J.W.; Jorgensen, W.L. J. Phys. Chem. A 1998, 102, 3782.
32. Hopza, P.; Zahradnik, R. Intermolecular Complexes; Elsevier: Armsterdam, 1988.
33. Cabaleiro-Lago, E.M.; Rios, M.A. J. Chem. Phys. 2000, 113, 9523 and references therein.
34. Boys, S.F. Bernardi, F. Mol. Phys. 1970, 17, 553.
35. Kusalik, P.G.; Bergman, D.; Laaksonen, A. J. Chem, Phys. 2000, 113, 8036.
36. (a) Schenter, G.K. J. Phys. Chem. 1990, 108, 6222 and references therein.
37. (b) Curtiss, L.A.; Mack, K.M.; Muenter, J.S. J. Chem. Phys. 1979, 71, 2703.
38. (c) Odutola, A.; Dyke, T.R. J. Chem. Phys. 1980, 71, 5062.
39. (d) Klopper, W.; van Duijneveldt-van de Rijdt, J.G.C.M.; van Duijneveldt, F.B. Phys. Chem. Chem. Phys. 2000, 2, 2227.
40. Tubergen, M.J.; Kuczkowski, R.L. J. Mol. Struc. 1995, 352/353, 335.
41. Turbegen, M.J.; Flad, J.E. J. Am. Chem. Soc. 1993, 20, 9263.
42. Marten, B.; Kim, K.; Cortis, C.; Friesner, R.; Murphy, R.B.; Ringnalda, M.N.; Sitkoff, D.; Honig, B. J. Phys. Chem. 1996, 100, 11775.
43. Rizzo, R.C.; Jorgensen, W.L. J. Am. Chem. Soc. 1999, 121, 4827.
44. Aloisio, S.; Hintze, P.E.; Vaida, V. J. Phys. Chem. A 2002, 106, 363.