Correlations between ab initio and experimental data for isolated 1:1 hydrogen-bonded complexes of pyridine and imidazole derivatives with water

Journal of Molecular Structure

Volumn 476, Issue 1-3, 1999, Pages 27-43

  Smets, J ^a   McCarthy, W ^a   Maes, G ^b   Adamowicz, L ^a  

^a University of Arizona   (United States)

^b UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

Correlation; Hydrogen bonded water complexes; Imidazole; Pyridine derivatives

Indexed keywords

IMIDAZOLE DERIVATIVE; PYRIDINE DERIVATIVE; WATER;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPLEX FORMATION; CORRELATION FUNCTION; EXPERIMENT; HYDROGEN BOND;

EID: 0033596653     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(98)00536-5     Document Type: Article

References (50)

1. Huggins M.L. Science. 55:1922;679.
2. G.C. Pimentel, C. MacClellan (Eds.), The Hydrogen Bond. Freeman, San Francisco, 1960.
3. P. Schuster, G. Zundel, C. Sandorfy (Eds.), The Hydrogen Bond. Recent Developments in Theory and Experiments. North Holland, Amsterdam, 1976.
4. H. Ratajczak, W.J. Orville-Thomas (Eds.), Molecular Interactions. Wiley, New York, 1980.
5. P. Huyskens, W.A.P. Luck, Th. Zeegers-Huyskens (Eds.),Intermolecular Forces. An Introduction to Modern Methods and Results. Springer, Berlin, 1991.
6. D.A. Smith (Ed.), Modeling the Hydrogen Bond, ACS Symposium Series 569. American Chemical Society, Washington DC, 1994.
7. Mulliken R.S. J. Phys. Chem. 56:1952;801.
8. Nagakura S. J. Chem. Phys. 61:1964;217.
9. Huyskens P.L. J. Mol. Struct. (Theochem). 135:1986;67.
10. Morokuma K. J. Chem. Phys. 55:1971;1236.
11. Kitaura K., Morokuma K. Int. J. Quantum Chem. 10:1976;325.
12. Umeyama H., Morokuma K.J. J. Am. Chem. Soc. 99:1977;1316.
13. Glendening E.D., Streitwieser A. J. Chem. Phys. 100:1994;2900.
14. K. Morokuma, K. Kitaura, in: H. Ratajczak, W.J. Orville-Thomas (Eds.), Molecular Interactions, Vol. 1. Wiley, New York, 1980, pp. 21-66.
15. J. Smets, PhD Thesis, University of Leuven, 1993.
16. Destexhe A., Smets J., Adamowicz L., Maes G. J. Phys. Chem. 98:1994;1506.
17. Smets J., Adamowicz L., Maes G. J. Mol. Struct. 322:1994;113.
18. Smets J., Adamowicz L., Maes G. J. Phys. Chem. 99:1995;6387.
19. Buyl F., Smets J., Maes G., Adamowicz L. J. Phys. Chem. 99:1995;14697.
20. Van Bael M.K., Schoone K., Houben L., Smets J., McCarthy W., Adamowicz L., Nowak M.J., Maes G. J. Phys. Chem. 101:1997;2397.
21. Person W.B., Del Bene J.E., Szajda W., Szczepaniak K., Szczesniak M. J. Phys. Chem. 95:1991;2770.
22. C.PM.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, W.M. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogie, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, J.A. Pople, GAUSSIAN 92. Gaussian, Pittsburgh, PA, 1992.
23. Boys S.F., Benardi F. Mol. Phys. 19:1970;553.
24. Latajka Z., Ratajczak H., Person W.B. J. Mol. Struct. 194:1989;89.
25. Scheiner S. J. Mol. Struct. (Theochem). 202:1989;177.
26. Chatasinski G., Szczesniak M. Chem. Rev. 94:1994;1723.
27. van Duijneveldt F.B., van Duijneveldt-van de Rijdt J.G.C.M., van Leuthe J.H. Chem. Rev. 94:1994;1973.
28. Del Bene J.E., Person W.B., Szczepaniak K. J. Phys. Chem. 99:1995;10705.
29. Pople J.A., Krishnan R., Schlegel H.B., Defrees D., Binkley J.S., Frisch M.J., Whiteside R.F., Hout R.F., Hehre W.J. Int. J. Quantum Chem. Symposium. 15:1981;269.
30. D. Lichtenberger, MOPLOT 2, Department of Chemistry, University of Arizona, Tucson, AZ 85721.
31. Schiöberg D., Luck W.A.P. J. Chem. Soc. Faraday Trans. 1:1979;762.
32. Maes G., Smets J. J. Mol. Struct. 270:1992;141.
33. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., Montgomery J.A. Jr. GAMESS J. Comput. Chem. 14:1993;1347.
34. Rauhat G., Pulay P. J. Phys. Chem. 99:1995;3093.
35. W. McCarthy, L. Lapinski, M.J. Nowak, L. Adamowicz, J.Chem.Phys. 109 (1998) 10116.
36. W. McCarthy, PhD Thesis, University of Arizona, 1996.
37. Zeegers-Huyskens Th. J. Mol. Struct. 135:1986;93.
38. Goethals M., Plattborze K., Zeegers-Huyskens Th. Spectrochim. Acta. 48A:1992;671.
39. Badger R.M., Bauer S.H. J. Chem. Phys. 5:1939;839.
40. Gould I.R., Hillier I.H. J. Mol. Struct. (Theochem). 314:1994;1.
41. Zeegers-Huyskens Th. Bull. Soc. Chim. Belg. 11:1977;823.
42. Allen L.C. J. Am. Chem. Soc. 97:1975;6921.
43. M.D. Joesten, L.J. Schaad (Eds.), Hydrogen Bonding, Marcel Dekker, New York, 1974.
44. Kasende O., Zeegers-Huyskens Th. J. Phys. Chem. 88:1984;2636.
45. Dyke Th.R. Topics Curr. Chem. 88:1988;3187.
46. L.G. Van Quickenborne, in: H. Ratajczak, W.J. Orville-Thomas (Eds.), Molecular Interactions. Wiley: New York, 1980, pp. 31-53.
47. Huyskens P. J. Am. Chem. Soc. 99:1977;2578.
48. Maes G., Smets J. J. Phys. Chem. 97:1993;1818.
49. A.L. MacClellan (Ed.), Tables of Experimental Dipole Moments. Freeman, San Francisco, 1963.
50. A.L. MacClellan (Ed.), Tables of Experimental Dipole Moments, Vol. 2. Rahara Enterpr., California, 1974.