Electronic mechanisms of intra and intermolecular J couplings in systemswith C-H⋯O interactions

International Journal of Molecular Sciences

Volumn 4, Issue 4, 2003, Pages 203-217

  Giribet, Claudia G ^a   Ruiz De Azua, Martin C ^a   Vizioli, Celia V ^a   Cavasotto, Claudio N ^a,b  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b MOLSOFT LLC   (United States)

Author keywords

C H...O interactions; Correlation effects; Intermolecular couplings; Localized molecular orbitals; NMR couplings

Indexed keywords

CARBON; HYDROGEN; OXYGEN; WATER;

ARTICLE; COMPLEX FORMATION; COVALENT BOND; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; MOLECULAR MODEL;

EID: 3142546279     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i4040203     Document Type: Article

References (29)

1. Del Bene, J. E.; Perera, S. A.; Bartlett, R. J.; Elguero, J.; Alkorta, I.; Lopez-Leonardo, C.; Alajarin, M. J. Am. Chem. Soc. 2002, 124, 6393-6397.
2. Barfield, M. J. Am. Chem. Soc. 2002, 124, 4158-4168.
3. Pecul, M.; Sadlej, J.; Leszczynski J. J. Chem. Phys. 2001, 115, 5498-5506.
4. Barfield, M.; Bergset, J. M.; O'Leary, D. J. Magn. Reson. Chem. 2001, 39, S115-S125.
5. Chapman, K.; Crittenden, D.; Bevitt, J.; Jordan, M. J. T.; Del Bene, J. E. J. Phys. Chem. A 2001, 105, 5442-5449.
6. Barfield, M.; Dingley, A. J.; Feigon, J.; Grzesiek, S. J. Am. Chem. Soc. 2001, 123, 4014-4022.
7. Del Bene, J. E.; Perera, S. A.; Bartlett, R. J. J. Phys. Chem. A 2001, 105, 930-934.
8. Pecul, M.; Leszczynski, J.; Sadlej, J. J. Phys. Chem. A 2000, 104, 8105.
9. Bagno, A. Chem. Eur. J. 2000, 6, 2925-2930.
10. Specialist Periodical Report: Nuclear Magnetic Resonance, Royal Society of Chemistry, London, vol. 29, 2000, vol. 30, 2001 and vol. 31, 2002.
11. Green, R. D., Hydrogen Bonding by C-H Groups, Mcmillan, London, 1974.
12. Jeffrey, A., Hydrogen Bonding in Biological Structures, Springer, Berlin, 1991.
13. Giribet, C. G.; Vizioli, C. V.; Ruiz de Azúa, M. C.; Contreras, R. H.; Dannenberg, J. J.; Masunov, A. J. Chem. Soc., Faraday Trans. 1996, 92, 3029-3033.
14. Peralta, J. E.; Ruiz de Azúa, M. C.; Contreras, R. H. J. Mol. Struct. (THEOCHEM) 1999, 491, 23-31.
15. Vizioli, C.; Ruiz de Azúa, M. C.; Giribet, C. G.; Contreras, R. H.; Turi, L.; Dannenberg, J. J.; Rae, I. D.; Weigold, J. A.; Malagoli, M.; Zanasi, R.; Lazzeretti, P. J. Phys. Chem. 1994, 98, 8858-8861.
16. Pecul, M.; Leszczynski, J.; Sadlej, J. J. Chem. Phys. 2000, 112, 7930-7938.
17. Giribet, C. G.; Demarco, Ma. D.; Ruiz de Azúa, M. C.; Contreras, R. H. Molec. Phys. 1997, 91, 105-111.
18. Jørgensen, P.; Simons, J. Second Quantization-based Methods in Quantum Chemistry, Academic Press, London, 1981.
19. Engelmann, A. R.; Contreras, R. H. Int. J. Quantum Chem. 1983, 23, 1033-1045.
20. Ruiz de Azúa, M. C.; Diz, A. C.; Giribet, C. G.; Contreras, R. H.; Rae, I. D. Int. J. Quantum Chem. 1986, S20, 585-601.
21. Diz, A. C.; Giribet, C. G.; Ruiz de Azúa, M. C.; Contreras, R. H. Int. J. Quantum Chem. 1990, 37, 663-677.
22. Geertsen, J.; Oddershede, J. Chem. Phys. 1984, 90, 301.
23. Enevoldsen T.; Oddershede, J.; Sauer, S. P. A. Theor. Chem. Acc. 1998, 100, 275-284.
24. Gaussian 98, Revision A.7: 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., Jr.; 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. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; 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.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L., Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A.; Gaussian, Inc.: Pittsburgh PA, 1998.
25. Lazzeretti, P.; Zanasi, R. J. Chem. Phys. 1982, 77, 2448-2453.
26. Lazzeretti, P. Int. J. Quantum Chem. 1979, 15, 181.
27. Lazzeretti P. J. Chem. Phys. 1979, 71, 2514-2521.
28. DALTON, a Molecular Electronic Structure Program, Release 1.2 (2001), written by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, A. A. Auer, K. L. Bak, V. Bakken, O. Christiansen, S. Coriani, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, C. Hättig, K. Hald, A. Halkier, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. B. Pedersen, T. A. Ruden, A. Sanchez, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. O. Sylvester-Hvid, P. R. Taylor, and O. Vahtras.
29. Van Duijneveldt, F. B., IBM Res. Rep. 1971, RJ 945.