Proton spin-spin coupling and electron delocalization

Journal of Physical Chemistry A

Volumn 106, Issue 32, 2002, Pages 7369-7375

  Matta, Chérif F ^a   Hernández Trujillo, Jesús ^b   Bader, Richard F W ^c  

^a UNIVERSITY OF TORONTO   (Canada)

^b Universidad Nacional Autonoma de Mexico Facultad de Quimica   (Mexico)

^c MCMASTER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; CORRELATION METHODS; ELECTRONS; FERMI LEVEL; HYDROGEN; NUCLEAR MAGNETIC RESONANCE; PERTURBATION TECHNIQUES; PROBABILITY; QUANTUM THEORY; REGRESSION ANALYSIS;

CYCLIC CONGENERS;

PROTONS;

EID: 0037104811     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020514f     Document Type: Article

References (33)

1. Salem, L. The Molecular Orbital Theory of Conjugated Systems; W.A. Benjamin, Inc.: New York, 1966.
2. Coulson, C.A. Valence, 2nd ed.; Oxford University Press: New York, 1961.
3. Coulson, C.A. Proc. R. Soc. London, Ser. A 1939, 169, 413.
4. Coulson, C.A.; Longuet-Higgins, H.C. Proc. R. Soc. London, Ser. A 1947, 191, 39.
5. Coulson, C.A.; Longuet-Higgins, H.C. Proc. R. Soc. London, Ser. A 1948, 193, 447.
6. Bader, R.F.W.; Stephens, M.E. J. Am. Chem. Soc. 1975, 97, 7391.
7. Bader, R.F.W.; Streitwieser, A.; Neuhaus, A.; Laidig, K.E.; Speers, P. J. Am. Chem. Soc. 1996, 118, 4959.
8. Matta, C.F.; Hernández-Trujillo, J. J. Org. Chem., submitted for publication, 2002.
9. Bader, R.F.W.; Johnson, S.; Tang, T.-H.; Popelier, P.L.A. J. Phys. Chem. 1996, 100, 15398.
10. Fradera, X.; Austen, M.A.; Bader, R.F.W. J. Phys. Chem. A 1999, 103, 304.
11. Bader, R.F.W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
12. Bader, R.F.W. J. Phys. Chem. A 1998, 102, 7314.
13. Bader, R.F.W.; Matta, C.F. Inorg. Chem. 2001, 40, 5603.
14. McConnell, H.M. J. Chem. Phys. 1956, 24, 460.
15. Ramsey, N.F. Phys. Rev. 1953, 91, 303.
16. Stephen, M. J. Proc. R. Soc. London, Ser. A 1957, 243, 274.
17. Wilkens, S. J.; Westler, W.M.; Markley, J.L.; Weinhold, F. J. Am. Chem. Soc. 2001, 123, 12026.
18. Pople, J.A.; Schneider, W.G.; Bernstein, H. J. High-Resolution Nuclear Magnetic Resonance; McGraw-Hill Book Co. Inc.: New York, 1959.
19. Karplus, M. J. Chem. Phys. 1959, 30, 11.
20. Frisch, M.J.; Tracks, 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.; Cioslowski, J.; Stefanov, B.B.; Nanayakkara, A.; Challacombe, M.; 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.; Gonzalez, C.; Pople, J.A. Gaussian 94, revision B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
21. Biegler-König, F.W.; Bader, R.F.W.; Tang, T.-H. J. Comput. Chem. 1982, 13, 317.
22. Matta, C.F. AIMDELOC: Program to calculate AIM localization and delocalization indices (QCPE0802); Quantum Chemistry Program Exchange, Indiana University: Bloomington, IN, 2001 (http://qcpe.chem.indiana.edu/).
23. McConnell, H.M. J. Mol. Spectrosc. 1957, 1, 11.
24. Bader, R.F.W.; Chang, C. J. Phys. Chem. 1989, 93, 2946
25. Bader, R.W.F.; Heard, G.L. J. Chem. Phys. 1999, 111, 8789.
26. Gillespie, R.J. Molecular Geometry; Van Nostrand Reinhold: London, 1972.
27. Esteban, A.L.; Galache, M.P.; Mora, F.; Diez, E.; Casanueva, J.; Fabian, J.S.; Barone, V.; Peralta, J.E.; Contreras, R.H. J. Phys. Chem. A 2001, 105, 5298.
28. Memory, J.D.; Wilson, N.K. NMR of Aromatic Compounds; John Wiley and Sons: New York, 1982.
29. Bartle, K.D.; Jones, D.W.; Matthews. Rev. Pure Appl. Chem. 1969, 19, 191.
30. Memory, J.D.; Parker, G.W.; Halsey, J.C. J. Chem. Phys. 1966, 45, 3567.
31. Abraham, R.J.; Fisher, J.; Loftus, P. Introduction to NMR Spectroscopy; John Wiley & Sons: Chichester, U.K., 1988.
32. Smith, G.V.; Kriloff, H. J. Am. Chem. Soc. 1963, 85, 2016.
33. Gunther, H. NMR Spectroscopy: An Introduction; John Wiley & Sons: Chichester, U.K., 1980.