Molecular structures and infrared spectra of p-chiorophenol and p-bromophenol. Theoretical and experimental studies

Journal of Physical Chemistry A

Volumn 104, Issue 50, 2000, Pages 11685-11692

  Zierkiewicz, Wiktor ^a   Michalska, Danuta ^a   Zeegers Huyskens, Thérèse ^b  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; MOLECULES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS;

BROMOPHENOL; CHLOROPHENOL; DENSITY FUNCTIONAL THEORY; POTENTIAL ENERGY DISTRIBUTION;

PHENOLS;

EID: 0034512954     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0020788     Document Type: Article

References (31)

1. Michalska, D.; Bieńko, D. C.; Abkowicz-Bieńko, A. J.; Latajka, Z. J. Phys. Chem. 1996, 100, 17786.
2. (a) Dorval, C.; Zeegers-Huyskens, Th. Spectrochim. Acta 1973, 29A, 1805.
3. (b) Toppet, S.; De Taeye, J.; Zeegers-Huyskens, Th. J. Phys. Chem. 1988, 92, 6819.
4. Goethals, M.; Czarnik-Matusewicz, B.; Zeegers-Huyskens, Th. J. Heterocyd. Chem. 1999, 36, 49.
5. Leroux, N.; Samyn, C.; Zeegers-Huyskens, Th. J. Mol. Struct. 1998, 448, 209.
6. (e) Rospenk, M.; Leroux, N.; Zeegers-Huyskens, Th. J. Mol. Spectrosc. 1997, 183, 245.
7. Brzezinski, B.; Brycki, B.; Zundel, G.; Keil, T. J. Phys. Chem. 1991, 95, 8598.
8. Cabana, A.; Patenaude, J. L.; Sandorfy, C.; Bavin, P. M. G. J. Phys. Chem. 1960, 64, 1941.
9. Jakobsen, R. J.; Brewer. E. J. Appl. Spectrosc. 1965, 16, 32.
10. (a) Hall, A.; Wood, J. L. Spectrochim. Acta 1967, 23A, 2657.
11. (b) Hall, A.; Wood, J. L. Spectrochim. Acta 1972, 28A, 2331.
12. Green, J. H. S.; Harrison. D. J.; Kynaston, W. Spectrochim. Acta 1971, 27A, 2199.
13. Fateley, W. G.; Carlson, G. L.; Bentley, F. F. J. Phys. Chem. 1975, 79, 199.
14. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
15. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
16. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
17. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
18. (b) Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
19. (a) Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F., Vignale, G., Das, M. P., Eds.; Plenum: New York, 1998.
20. (b) Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533.
21. Perdew J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
22. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
23. (a) Bieriko, D. C.; Michalska, D.; Roszak, S.; Wojciechowski, W.; Nowak, M. J.; Lapinski, L. J. Phys. Chem. A 1997,101,7834.
24. (b) Abkowicz-Bieriko, A. J.; Latajka, Z.; Bienko, D. C.; Michalska, D. Cliem. Phys. 1999, 250, 123.
25. Wong, M. W.; Frisch, M. J.; Wiberg, J. Am. Chem. Soc. 1991, 113, 4776.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, 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.; Petersson, G. A.; Ayala, P. A.; Cui, Q.; Morokuma, K.; Malick, K. D.; Rabuck, A. D.; Raghavachari, K,; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al.-Laham, M. A.;. Peng, C. Y.; Nanayakkara, A.; Gonzales, C.; Challacombe, M.; Gill, P. M. W.; Johson, B. G.; Chen, W.; Wong, M.; Anders, J. L.; Head-Gordon, M.; Replogle E. S.; Pople, J. A. Gaussian 98, Revision AI; Gaussian, Inc.: Pittsburgh, PA, 1998.
27. Portalone, G.; Schultz, G.; Domenicano, A.; Hargittai, I. Chem. Phys. Lett. 1992, 197, 482.
28. Topsom, R. D. In Progress in Physical Organic Chemistry; Taft, R. W., Ed.; John Wiley: New York, 1987; Vol. 16, p 85.
29. Krygowski, T. M. In Progress in Physical Organic Chemistry; Taft, R. W., Ed.; John Wiley: New York, 1990; Vol. 17, p 239.
30. Taft, R. W.; Topsom, R. D. In Progress in Physical Organic Chemistry; Taft, R. W., Ed.; John Wiley: New York, 1987; Vol. 16, p 1 and references herein.
31. Hartland, G. V.; Henson, B. F.; Venture, V. A.; Felker, P. M. J. Phys. Chem. 1992, 96, 1164.