Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation

Chemical Physics Letters

Volumn 265, Issue 1-2, 1997, Pages 55-59

  Kaupp, Martin ^a,b   Malkina, Olga L ^c   Malkin, Vladimir G ^c  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF STUTTGART   (Germany)

^c INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031592448     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(96)01425-X     Document Type: Article

References (32)

1. [1] G.A. Olah, G. Rasul, L. Heiliger and G.K.S. Prakash, J. Am. Chem. Soc. 118 (1996) 3580.
2. [2] R.G. Kidd, Ann. Rep. NMR Spectrosc. 23 (1991) 85.
3. [3] Y. Nomura, Y. Takeuchi and N. Nakagawa, Tetrahedron Lett. (1969) 639.
4. [4] I. Morishima, K. Endo and T. Yonezawa, J. Chem. Phys. 59 (1973) 3356.
5. [5] A.A. Cheremisin and P.V. Schastnev, J. Magn. Res. 40 (1980) 459.
6. [6] P. Pyykkö, A. Görling and N. Rösch, Mol. Phys. 61 (1987) 195.
7. [7] H. Nakatsuji, M. Hada, T. Tejima, T. Nakajima and M. Sugimoto, Chem. Phys. Lett. 249 (1996) 284, and references therein.
8. [8] V.G. Malkin, O.L. Malkina, L.A. Eriksson and D.R. Salahub, in: Theoretical and computational chemistry, Vol. 2, eds. P. Politzer and J.M. Seminario (Elsevier, Amsterdam, 1995).
9. [9] V.G. Malkin, O.L. Malkina and D.R. Salahub, Chem. Phys. Lett. 261 (1996) 335.
10. [10] H. Nöth and B. Wrackmeyer, Nuclear magnetic resonance spectroscopy of boron compounds (Springer, Berlin, 1978).
11. [11] V.G. Malkin, O.L. Malkina, M.E. Casida and D.R. Salahub, J. Am. Chem. Soc. 116 (1994) 5898.
12. [12] M. Kaupp, V.G. Malkin, O.L. Malkina and D.R. Salahub, J. Am. Chem. Soc. 117 (1995) 1851; Erratum 117 (1995) 8492.
13. [13] M. Kaupp, V.G. Malkin, O.L. Malkina and D.R. Salahub, Chem. Phys. Lett. 235 (1995) 382.
14. [14] M. Kaupp, V.G. Malkin, O.L. Malkina and D.R. Salahub, Chem. Eur. J. 2 (1996) 24.
15. [15] M. Kaupp, Chem. Eur. J. 2 (1996) 348.
16. [16] M. Kaupp, Chem. Ber. 129 (1996) 535.
17. [17] M. Kaupp, Chem. Ber. 129 (1996) 527.
18. [18] M. Kaupp, J. Chem. Soc. Chem. Commun. (1996) 1141.
19. [19] A.M. Lee, N.C. Handy and S.M. Colwell, J. Chem. Phys. 103 (1995) 10095.
20. [20] E. Kraka, C.P. Sosa and D. Cremer, Chem. Phys. Lett. 260 (1996) 43.
21. [21] J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1992) 13244.
22. [22] J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
23. [23] J.P. Perdew and Y. Wang, Phys. Rev. B 33 (1986) 8800.
24. [24] W. Kutzelnigg, U. Fleischer and M. Schindler, in: NMR-basic principles and progress, Vol. 23 (Springer, Berlin, 1990) p. 165.
25. [25] H.J. Partridge, J. Chem. Phys. 87 (1987) 6643.
26. [26] H.J. Partridge, J. Chem. Phys. 90 (1989) 1043.
27. [27] H.J. Partridge and K. Faegri, Theor. Chim. Acta 82 (1992) 207.
28. [28] A. Bergner, M. Dolg, W. Küchle, H. Stoll and H. Preuss, Mol. Phys. 80 (1993) 1431.
29. [29] D.R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant and J. Ushio, in: Density functional methods in chemistry, eds. J.K. Labanowski and J.W. Andzelm (Springer, Berlin, 1991) p. 77.
30. [30] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, GAUSSIAN 94, Revision B.2 (Gaussian, Inc., Pittsburgh, PA, 1995).
31. [31] J. Gauss, J. Chem. Phys. 99 (1993) 3629.
32. [32] J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale and R.J. Bartlett, ACES-II program, University of Florida, Gainesville (1994).