NMR shieldings in benzoyl and 2-hydroxybenzoyl compounds. Experimental versus GIAO calculated data

Journal of Physical Chemistry A

Volumn 101, Issue 50, 1997, Pages 9610-9617

  Lampert, Heike ^a   Mikenda, Werner ^a   Karpfen, Alfred ^a   Kählig, Hanspeter ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ALDEHYDES; COMPUTATIONAL METHODS; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHENOLS;

BENZOYL; CHEMICAL SHIFTS; GAUGE INCLUDING ATOMIC ORBITAL METHOD (GIAO); SALICYLALDEHYDE;

AROMATIC HYDROCARBONS;

EID: 0031357729     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970280d     Document Type: Article

References (31)

1. Kutzelnigg, W. Isr. J. Chem. 1980, 19, 193.
2. Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919.
3. Hansen, A. E.; Bouman, T. D. J. Chem. Phys. 1985, 82, 5035.
4. Kutzelnigg, W.; Fleischer, U.; Schindler M. In NMR - Basic Principles and Progress; Springer: Berlin, Germany, 1980; Vol. 23, p 165.
5. Keith, T. A.; Bader, R. F. W. Chem. Phys. Lett. 1993, 210, 223.
6. Chesnut, D. B. Annu. Rep. NMR Spectrosc. 1989, 21, 51.
7. Chesnut, D. B. Annu. Rep. NMR Spectrosc. 1994, 29, 71.
8. London, F J. Phys. Radium 1937, 8, 397.
9. Hameka, H. F. Mol. Phys. 1958, 1, 203.
10. Ditchfield, R. Mol. Phys. 1974, 27, 789.
11. Wolinski, K.; Hilton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
12. Gauss, J. J. Chem. Phys. 1993, 99, 3629.
13. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1995, 102, 251.
14. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1996, 104, 2574.
15. Cheesman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497.
16. Kollwitz, M.; Gauss, J. Chem. Phys. Lett. 1996, 260, 639.
17. Rauhut, G.; Puyear, S.; Wolinski, K.; Pulay P. J. Phys. Chem. 1996, 100, 6310.
18. Gauss, J. Ber. Bunsen-Ges. Phys. Chem. 1995, 99, 1001.
19. Jameson, A. K.; Jameson, C. J. Chem. Phys. Lett. 1987, 134, 461.
20. Jameson, C. J. Chem. Rev. 1991, 91, 1375.
21. Jiao, D.; Barfield, M.; Hruby, V. J. Magn. Reson. Chem. 1993, 31, 75.
22. Fleischer, U.; Kutzelnigg, W.; Lazzeretti, P.; Mühlenkamp, V.; J. Am. Chem. Soc. 1994, 116, 5298.
23. Wiench, J. W.; Stefaniak, L.; Barszczewicz, A.; Webb, G. A. J. Mol. Struct. 1994, 327, 321.
24. Frey, J.; Eventova, I.; Mueller, T.; Takai, Y.; Sawada, M.; J. Chem. Soc., Perkin Trans. 2 1995, 621.
25. He, Y.; Wu, D.; Shen, L.; Li, B.; Webb, G. A. Magn. Reson. Chem. 1995, 33, 701.
26. Jackowski, K.; Les, A. J. Mol. Struct. 1995, 331, 295.
27. Wada, M.; Sakurai, M.; Inoue, Y.; Tamura, Y.; Watanabe, Y. Magn. Reson. Chem. 1995, 33, 453.
28. Diaz, M.; Jaballas, J.; Arias, J.; Lee, H.; Onak, T. J. Am. Chem. Soc. 1996, 118, 4405.
29. Lampert, H.; Mikenda, W.; Karpfen, A. J. Phys. Chem. 1996, 100, 7418.
30. Lampert, H.; Mikenda, W.; Karpfen, A. J. Phys. Chem. 1997, 101, 2254.
31. 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.; 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.; Head-Gordon, M.; Gonzales, C.; Pople, J. A. Gaussian 94, Rev. B. 3; Gaussian Inc.: Pittsburgh PA, 1995.