Acidity of zeolites and silanols: Study of the influence of size and softness of the global system on the electronegativity - softness competition in halogenated model systems

Journal of Physical Chemistry A

Volumn 101, Issue 37, 1997, Pages 6951-6954

  Damoun, S ^a   Langenaeker, W ^a,b   Geerlings, P ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b RESEARCH FOUNDATION FLANDERS FWO   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; ELECTRONIC PROPERTIES; HYDROGEN; MATHEMATICAL MODELS; OXYGEN; PH; ZEOLITES;

ELECTRONEGATIVITY; SILANOLS;

HALOGENATION;

EID: 0031234059     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970776v     Document Type: Article

References (26)

1. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press and Clarendon Press: New York and Oxford, U.K., 1989.
2. Politzer, P.; Huheey, J. E.; Murray, J. S.; Grodzicki, M. J. Mol. Struct. (THEOCHEM) 1992, 259, 99.
3. Huheey, J. E. Inorganic Chemistry, 3rd ed.; Harper Row: New York, 1983.
4. Politzer, P.; Murray, J. S.; Grice, M. E. Chemical Hardness, Structure and Bonding 80: Springer-Verlag: Berlin, 1993, p 101.
5. Damoun, S.; Langenaeker, W.; Van De Woude, G.; Geerlings, P. J. Phys. Chem. 1995, 99, 12151.
6. Geerlings, P.; De Proft, F. and Langenaeker, W. In Density Functional Methods: Applications in Chemistry and Materials Science; Springborg, M., Ed.; John Wiley: New York, Chapter 2; in press.
7. Van Genechten, K.; Mortier, W. J.; Geerlings, P. J. Chem. Phys. 1987, 86, 5083.
8. Uytterhoeven, L.; Mortier, W. J.; Geerlings, P. J. Phys. Chem. Solids 1989, 50, 479.
9. Datka, J.; Geerlings, P.; Mortier, W.; Jacobs, P. J. Phys. Chem. 1985, 89, 3488.
10. Langenaeker, W.; De Decker M.; Raeymaekers, P.; Geerlings, P. J. Mol. Struct. (THEOCHEM) 1990, 207, 115.
11. Overend, J. in Infrared Spectroscopy and Molecular Structure; Davies, M., Ed.; Elsevier: Amsterdam, 1963; p 345.
12. Figeys, H. P.; Geerlings, P. In Theoretical Models of Chemical Bonding, Part 3: Molecular Spectroscopy, Electronic Structure and Intramolecular Interactions; Maksic, Z. B., Ed., Springer-Verlag: Berlin Heidelberg, 1991; p 25.
13. Langenaeker, W.; Coussement, N.; De Proft, F.; Geerlings, P. J. Phys. Chem. 1994, 98, 3010.
14. Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. USA 1985, 82, 6723.
15. Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
16. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 68, 3801.
17. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1977, 66, 879.
18. Hehre, W. J.; Radom, L.; Schleyer, P.v.R.; Pople; J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986; Chapter 4.
19. 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.; Challacorabe, 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.; HeadGordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision C.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
20. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B., Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision C.4; Gaussian, Inc., Pittsburgh, PA, 1992.
21. Unichem3.0; Cray Research Inc.,: Eagon, MN, 1994.
22. Mulliken, R. S. J. Chem. Phys. 1955, 23, 69.
23. Pearson, R. G. Inorg. Chem. 1988, 27, 734.
24. De Proft, F.; Amira, S.; Choho, K.; Geerlings, P. J. Phys. Chem. 1994, 98, 5227.
25. Langenaeker, W.; De Proft, F.; Geerlings, P. J. Phys Chem., 1995, 99, 6424.
26. De Proft, F.; Langenaeker, W.; Geerlings, P. J. Phys. Chem. 1993, 97, 1826.