Theoretical study of neutral and cationic complexes involving phenol

International Journal of Quantum Chemistry

Volumn 101, Issue 6, 2005, Pages 854-859

  Tran, Fabien ^a   Wesołowski, Tomasz A ^a  

^a UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

Density functional theory; Hydrogen bonded complexes; Phenol; Subsystems; Van der waals complexes

Indexed keywords

APPROXIMATION THEORY; CARBON MONOXIDE; HYDROGEN BONDS; INERT GASES; KINETIC ENERGY; POSITIVE IONS; VAN DER WAALS FORCES; WATER;

CATIONIC PHENOLS; HYDROGEN-BONDED COMPLEXES; INTERACTION ENERGY; SUBSYSTEMS; VAN-DER WAALS COMPLEXES;

PHENOLS;

EID: 13844299423     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20346     Document Type: Conference Paper

References (47)

1. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136, B864.
2. Kohn, W.; Sham, L. J Phys Rev 1965, 140, A1133.
3. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
4. Cortona, P. Phys Rev B 1991, 44, 8454.
5. Wesołowski, T. A.; Warshel, A. J Phys Chem 1993, 97, 8050.
6. Tran, F.; Weber, J.; Wesołowski, T. A. Helv Chim Acta 2001, 84, 1489.
7. Wesołowski, T. A.; Morgantini, P.-Y.; Weber, J. J Chem Phys 2002, 116, 6411.
8. Wesołowski, T. A.; Tran, F. J Chem Phys 2003, 118, 2072.
9. Wesołowski, T. A.; Weber, J. Chem Phys Lett 1996, 248, 71.
10. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671; 1993, 48, 4978.
11. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671; 1993, 48, 4978.
12. Lee, H.; Lee, C.; Parr, R. G. Phys Rev A 1991, 44, 768.
13. Lembarki, A.; Chermette, H. Phys Rev A 1994, 50, 5328.
14. Wesołowski, T. A. J Chem Phys 1997, 106, 8516.
15. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can J Chem 1992, 70, 560.
16. Partridge, H. J Chem Phys 1989, 90, 1043.
17. Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 553.
18. Dulak, M.; Wesołowski, T. A. Int J Quantum Chem, in press.
19. (a) St-Amant, A.; Salahub, D. R. Chem Phys Lett 1990, 169, 387;
20. (b) St-Amant, A. Ph.D. Thesis, University of Montreal: Montreal, 1992;
21. (c) Casida, M. E.; Daul, C.; Goursot, A.; Koester, A.; Pettersson, L. G. M.; Proynov, E.; St-Amant, A.; Salahub, D. R.; Chretien, S.; Duarte, H.; Godbout, N.; Guan, J.; Jamorski, C.; Leboeuf, M.; Malkin, V.; Malkina, O.; Nyberg, M.; Pedocchi, L.; Sim, F.; Vela, A. deMon-KS version 3.5, deMon Software: 1998;
22. (d) Wesołowski, T. A.; Weber, J. Chem Phys Lett 1996, 248, 71.
23. Haines, S. R.; Dessent, C. E. H.; Müller-Dethlefs, K. J Electron Spectrosc Relat Phenom 2000, 108, 1.
24. Ford, M. S.; Haines, S. R.; Pugliesi, I.; Dessent, C. E. H.; Müller-Dethlefs, K. J Electron Spectrosc Relat Phenom 2000, 112, 231.
25. Dessent, C. E. H.; Haines, S. R.; Müller-Dethlefs, K. Chem Phys Lett 1999, 315, 103.
26. Solcà, N.; Dopfer, O. Chem Phys Lett 2000, 325, 354.
27. Solcà, N.; Dopfer, O. J Mol Struct 2001, 563-564, 241.
28. Solcà, N.; Dopfer, O. J Phys Chem A 2001, 105, 5637.
29. Haines, S. R.; Dessent, C. E. H.; Müller-Dethlefs, K. J Chem Phys 1999, 111, 1947.
30. Schütz, M.; Bürgi, T.; Leutwyler, S. J Mol Struct (Theochem) 1992, 276, 117.
31. Schütz, M.; Bürgi, T.; Leutwyler, S.; Fischer, T. J Chem Phys 1993, 98, 3763.
32. Courty, A.; Mons, M.; Dimicoli, I.; Piuzzi, F.; Brenner, V.; Millié, P. J Phys Chem A 1998, 102, 4890.
33. Fujii, A.; Miyazaki, M.; Ebata, T.; Mikami, N. J Chem Phys 1999, 110, 11125.
34. Chapman, D. M.; Müller-Dethlefs, K.; Peel, J. B. J Chem Phys 1999, 111, 1955.
35. Schmitt, M.; Ratzer, C.; Meerts, W. L. J Chem Phys 2004, 120, 2752.
36. Haines, S. R.; Geppert, W. D.; Chapman, D. M.; Watkins, M. J.; Dessent, C. E. H.; Cockett, M. C. R.; Müller-Dethlefs, K. J Chem Phys 1998, 109, 9244.
37. Feller, D.; Feyereisen, M. W. J Comput Chem 1993, 14, 1027.
38. Hobza, P.; Burcl, R.; Špirko, V.; Dopfer, O.; Müller-Dethlefs, K.; Schlag, E. W. J Chem Phys 1994, 101, 990.
39. Sodupe, M.; Oliva, A.; Bertrán, J. J Phys Chem A 1997, 101, 9142.
40. Fang, W.-H. J Chem Phys 2000, 112, 1204.
41. Benoit, D. M.; Clary, D. C. J Phys Chem A 2000, 104, 5590.
42. Guedes, R. C.; Costa Cabral, B. J.; Martinho Simões, J. A.; Diogo, H. P. J Phys Chem A 2000, 104, 6062.
43. Braun, J. E.; Mehnert, T.; Neusser, H. J. Int J Mass Spectrom 2000, 203, 1.
44. Cabrai do Couto, P.; Guedes, R. C.; Costa Cabrai, B. J.; Martinho Simões, J. A. Int J Quantum Chem 2002, 86, 297.
45. Pejov, L. Chem Phys 2002, 285, 177.
46. Westphal, A.; Jacoby, C.; Ratzer, C.; Reichelt, A.; Schmitt, M. Phys Chem Chem Phys 2003, 5, 4114.
47. Longarte, A.; Fernández, J. A.; Unamuno, I.; Basterrechea, F.; Castaño, F. J Chem Phys 2001, 115, 270.