σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules

Journal of Computational Chemistry

Volumn 28, Issue 1, 2007, Pages 302-309

  Heine, Thomas ^a   Islas, Rafael ^b   Merino, Gabriel ^a,b  

^a DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF GUANAJUATO   (Mexico)

Author keywords

Aromaticity; Induced magnetic field; NICS; Pople model; Ring current

Indexed keywords

BENZENE; ELECTRONS; HYDROCARBONS; HYDROGEN; INDICATORS (CHEMICAL); MOLECULAR DYNAMICS;

AROMATICITY; INDUCED MAGNETIC FIELD; POPLE'S MODEL; RING CURRENT;

MAGNETIC FIELDS;

EID: 33846579265     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20548     Document Type: Article

References (48)

1. Albertazzi, E.; Domene, C.; Fowler, P. W.; Heine, T.; Seifert, G.; Van Alsenoy, C.; Zerbetto, F. Phys Chem Chem Phys 1999, 1, 2913.
2. Huckel, E. Z Phys 1930, 60, 423.
3. Ivanov, V. K.; Kashenock, G. Y.; Polozkov, R. G.; Solov'yov, A. V. J Phys Chem B 2001, 34, L669.
4. Keller, S.; Engel, E. Chem Phys Lett 1999, 299, 165.
5. Yannouleas, C.; Landman, U. Chem Phys Lett 1994, 217, 175.
6. Pople, J. A. Trans Faraday Soc 1953, 49, 1375.
7. Pople, J. A. J Chem Phys 1956, 24, 1111.
8. Pople, J. A. Mol Phys 1958, 1, 175.
9. Wannere, C. S.; Corminboeuf, C.; Allen, W. D.; Schaefer, H. F.; Schleyer, P. v. R. Org Lett 2005, 7, 1457.
10. Wannere, C. S.; Schleyer, P. v. R. Org Lett 2003, 5, 605.
11. Soncini, A.; Fowler, P. W.; Lazzeretti, P.; Zanasi, R. Chem Phys Lett 2005, 401, 164.
12. Viglione, R. G.; Zanasi, R.; Lazzeretti, P. Org Lett 2004, 6, 2265.
13. Merino, G.; Vela, A.; Heine, T. Chem Rev 2005, 105, 3812.
14. Bieger, W.; Seifert, G.; Eschrig, H.; Grossmann, G. Chem Phys Lett 1985, 115, 275.
15. Heine, T.; Corminboeuf, C.; Seifert, G. Chem Rev 2005, 105, 3889.
16. Lazzeretti, P. Prog Nucl Mag Res Spectrosc 2000, 36, 1.
17. Steiner, E.; Fowler, P. W.; Havenith, R. W. A. J Phys Chem A 2002, 106, 7048.
18. Juselius, J.; Sundholm, D.; Gauss, J. J Chem Phys 2004, 121, 3952.
19. Juselius, J.; Sundholm, D. Phys Chem Chem Phys 1999, 1, 3429.
20. Merino, G.; Heine, T.; Seifert, G. Chem Eur J 2004, 10, 4367.
21. Pelloni, S.; Ligabue, A.; Lazzeretti, P. Org Lett 2004, 6, 4451.
22. Schönborn, F.; Schmitt, H.; Zimmermann, H.; Haeberlen, U.; Corminboeuf, C.; Grossmann, G.; Heine, T. J Magn Reson 2005, 175, 52.
23. Wüthrich, K. http://nobelprize.org/chemistry/laureates/2002/wutrich- lecture.pdf, 2002; Agnew Chem 2003, 115, 3462; Agnew Chem Int Ed 2003, 42, 3340.
24. Perdew, J. P.; Wang, Y. Electronic Structure of Solids'91; Akademie Verlag: Berlin, 1991.
25. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can J Chem 1992, 70, 560.
26. Köster, A. M.; Flores, R.; Geudtner, G.; Goursot, A.; Heine, T.; Patchkovskii, S.; Reveles, J.U. de Mon, version 1.2. NRC: Ottawa, 2003.
27. Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H. J.; Hommes, N. J. R. V. J Am Chem Soc 1996, 118, 6317.
28. Klod, S.; Kleinpeter, E. J Chem Phys, Perkins Trans 2001, 1893.
29. Kutzelnigg, W. Isr J Chem 1980, 19, 193.
30. Kutzelnigg, W.; Fleischer, U.; Schindler, M. The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilies; Springer-Verlag: Berlin, Heidelberg, 1990.
31. Schindler, M.; Kutzelnigg, W. J Am Chem Soc 1983, 105, 1360.
32. Schindler, M.; Kutzelnigg, W. J Chem Phys 1982, 1919, 76.
33. Schindler, M.; Kutzelnigg, W. Mol Phys 1983, 48, 781.
34. Schleyer, P. v. R.; Jiao, H. J.; Hommes, N.; Malkin, V. G.; Malkina, O. L. J Am Chem Soc 1997, 119, 12669.
35. Pipek, J.; Mezey, P. G. J Chem Phys 1989, 90, 4916.
36. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem Phys Lett 1993, 204, 80.
37. Ozell, B.; Camarero, R.; Garon, A.; Guibault, F. Finite Elem Anal Des 1995, 19, 295.
38. Günther, H. NMR Spectroscopy: Basic Principles, Concepts, and Applications in Chemistry; Wiley: Chichester, 1995.
39. Faglioni, F.; Ligabue, A.; Pelloni, S.; Soncini, A.; Viglione, R. G.; Ferraro, M. B.; Zanasi, R.; Lazzeretti, P. Org Lett 2005, 7, 3457.
40. Ferraro, M. B.; Lazzeretti, P.; Viglione, R. G.; Zanasi, R. Chem Phys Lett 2004, 390, 268.
41. Ferraro, M. B.; Faglioni, F.; Ligabue, A.; Pelloni, S.; Lazzeretti, P. Magn Reson Chem 2005, 43, 316.
42. Johnson, C. E.; Bovey, F. A. J Chem Phys 1958, 29, 1012.
43. Wolinski, K. J Chem Phys 1997, 106, 6061.
44. Bader, R. F. W.; Keith, T. A. J Chem Phys 1993, 99, 3683.
45. Fleischer, U.; Kutzelnigg, W.; Lazzeretti, P.; Muhlenkamp, V. J Am Chem Soc 1994, 116, 5298.
46. Fowler, P. W.; Steiner, E. J Phys Chem A 1997, 101, 1409.
47. Corminboeuf, C.; Heine, T.; Seifert, G.; Schleyer, P. v. R.; Weber, J. Phys Chem Chem Phys 2004, 6, 273.
48. Schleyer, P. v. R.; Manoharan, M.; Wang, Z. X.; Kiran, B.; Jiao, H. J.; Puchta, R.; Hommes, N. J. R. V. Org Lett 2001, 3, 2465.