CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes

Journal of Physical Chemistry A

Volumn 112, Issue 18, 2008, Pages 4386-4393

  Giribet, Claudia G ^a   Ruiz De Azúa, Martín C ^a  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; ELECTROMAGNETIC WAVE POLARIZATION; MOLECULAR INTERACTIONS; NUCLEAR MAGNETIC RESONANCE;

CLOPPA-IPPP ANALYSIS; NUCLEAR COUPLING CONSTANTS; POLARIZATION PROPAGATOR APPROACH; SPIN-SPIN COUPLING CONSTANTS;

HYDROGEN BONDS;

NITRILE;

ARTICLE; CHEMISTRY; ELECTRON TRANSPORT; HYDROGEN BOND; QUANTUM THEORY;

ELECTRON TRANSPORT; HYDROGEN BONDING; NITRILES; QUANTUM THEORY;

EID: 43949121083     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp712113y     Document Type: Article

References (40)

1. Gu, J.; Wang, J.; Leszczynski, J. J. Phys. Chem. B 2004, 108, 8017.
2. Koch, O.; Bocola, M.; Klebe, G. Proteins: Struct. Funct. Bioinf. 2005, 61, 310.
3. Fernández, A.; Rogale, K. J. Phys. A 2004, 37, L197.
4. Provasi, P. F.; Aucar, G. A.; Sánchez, M.; Alkorta, I.; Elguero, J.; Sauer, S. P. A. J. Phys. Chem. A 2005, 109, 6555.
5. van Mourik, T.; Dingley, A. J. J Phys. Chem. A 2007, 111, 11350.
6. Parra, R. D.; Gong, B.; Zeng, X. C. J. Chem. Phys. 2001, 115, 6036.
7. King, B. F.; Weinhold, F. J. Chem. Phys. 1995, 103, 333.
8. Znamenskiy, V. S.; Green, M. E. J. Chem. Theory Comput. 2007, 3, 103.
9. Tolstoy, P. M.; Schah-Mohammedi, P.; Smirnov, S. N.; Golubev, N. S.; Denisov, G. S.; Limbach, H. H. J. Am. Chem. Soc. 2004, 126, 5621.
10. Çarçabal, P.; Jockusch, R. A.; Hünig, I.; Snoek, L. C.; Kroemer, R. T.; Davis, B. G.; Gamblin, D. P.; Compagnon, I.; Oomens, J.; Simons, J. P. J. Am. Chem. Soc. 2005, 127, 11414.
11. Masella, M.; Flament, J. P. J. Chem. Phys. 1998, 108, 7141.
12. Ludwig, R.; Weinhold, F.; Farrar, T. C. J. Phys. Chem. A 1997, 101, 8861.
13. Juranić, N.; Macura, S. J. Am. Chem. Soc. 2001, 123, 4099.
14. Juranić, N.; Moncrieffe, M. C.; Likić, V. A.; Prendergast, F. G.; Macura, S. J. Am. Chem. Soc. 2002, 124, 14221.
15. Salvador, P.; Kobko, N.; Wieczorek, R.; Dannenberg, J. J. J. Am. Chem. Soc. 2004, 126, 14190.
16. Rae, I. D.; Weigold, J. A.; Contreras, R. H.; Biekofsky, R. R. Magn. Reson. Chem. 1993, 31, 836.
17. (a) Dingley, A. J.; Grzesiek, S. J. Am. Chem Soc. 1998, 120, 8293.
18. (b) Dingley, A. J.; Masse, J. E.; Peterson, R. D.; Barfield, M.; Feigon, J.; Grzesiek, S. J. Am. Chem Soc. 1999, 121, 6019.
19. Fukui, H.; Baba, T. In Specialist Periodical Reports: Nuclear Magnetic Resonance; Royal Society of Chemistry: London, 2000; Vol. 30, p 109 (and references cited therein).
20. Kamienska-Trela, K.; Wojcik, J. In Specialist Periodical Reports: Nuclear Magnetic Resonance; Royal Society of Chemistry: London, 2002; Vol. 32, p 181 (and references cited therein).
21. Alkorta, I.; Elguero, J. Int. J Mol. Sci. 2003, 4, 64 (and references cited therein).
22. Kamienska-Trela, K.; Wojcik, J. In Specialist Periodical Reports: Nuclear Magnetic Resonance; Royal Society of Chemistry: London, 2005; Vol. 34, p 196 (and references cited therein).
23. Engelmann, A. R.; Contreras, R. H. Int. J. Quantum Chem. 1983, 23, 1033.
24. Ruiz de Azúa, M. C.; Diz, A. C.; Giribet, C. G.; Contreras, R. H.; Rae, I. D. Int. J. Quantum Chem. 1986, S20, 585.
25. Diz, A. C.; Giribet, C. G.; Ruiz de Azúa, M. C.; Contreras, R. H. Int. J Quantum Chem. 1990, 37, 663.
26. Ruiz de Azúa, M. C.; Giribet, C. G.; Vizioli, C. V.; Contreras, R. H. J. Mol. Struct. (THEOCHEM) 1998, 433, 141.
27. Giribet, C. G.; Ruiz de Azúa, M. C.; Gómez, S. B.; Botek, E. L.; Contreras, R. H.; Adcock, W.; Della, E. W.; Krstic, A. R.; Lochert, I. J. J. Comput. Chem. 1998, 19, 181.
28. Giribet, C. G.; Demarco, M. D.; Ruiz de Azúa, M. C.; Contreras, R. H. Mol. Phys. 1997, 97, 105.
29. Lazzeretti, P.; Malagoli, M.; Zanasi, R.; Della, E. W.; Löchert, I. J.; Giribet, C. G.; Ruiz de Azúa, M. C.; Contreras, R. H. J. Chem. Soc. Faraday Trans. 1998, 91, 4031.
30. Giribet, C. G.; Ruiz de Azúa, M. C.; Vizioli, C. V.; Cavasotto, C. N. Int. J. Mol. Sci. 2003, 4, 203.
31. Giribet, C. G.; Ruiz de Azúa, M. C. J. Phys. Chem. A 2005, 109, 11980.
32. Giribet, C. G.; Ruiz de Azúa, M. C. J Phys. Chem. A 2006, 110, 11575.
33. Jørgensen, P.; Simons, J. Second Quantization-based Methods in Quantum Chemistry; Academic Press: London, 1981.
34. Lazzeretti, P.; Zanasi, R. J. Chem. Phys. 1982, 77, 2448.
35. Lazzeretti, P. Int. J. Quantum Chem. 1979, 15, 181.
36. Lazzeretti P. J. Chem. Phys. 1979, 71, 2514.
37. Van Duijneveldt, F. B. IBM Res. Rep. 1971, RJ 945.
38. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
39. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
40. Helgaker, T.; Aa. Jensen, H. J.; Jørgensen, P.; Olsen, X; Ruud, K.; Agren, H.; Auer, A. A.; Bak, K. L.; Bakken, V.; Christiansen, O.; Coriani, S.; Dahle, P.; Dalskov, E. K.; Enevoldsen, T.; Fernandez, B.; Hättig, C.; Hald, K.; Halkier, A.; Heiberg, H.; Hettema, H.; Jonsson, D.; Kirpekar, S.; Kobayashi, R.; Koch, H.; Mikkelsen, K. V.; Norman, P.; Packer, M. J.; Pedersen, T. B.; Ruden, T. A.; Sanchez, A.; Saue, T.; Sauer, S. P. A.; Schimmelpfenning, B.; Sylvester-Hvid, K. O.; Taylor, P. R.; Vahtras, O. DALTON, A Molecular Electronic Structure Program, Release 1.2, 2001.