Understanding the conformational dependence of spin-spin coupling constants: Through-bond and through-space J(31P,31 P) coupling in tetraphosphane-1,4-diides [M(L)x]2[P 4R4]

Chemistry - A European Journal

Volumn 11, Issue 9, 2005, Pages 2773-2782

  Kaupp, Martin ^a   Patrakov, Alexander ^a   Reviakine, Roman ^a   Malkina, Olga L ^b  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

Coupling energy density; Electron localization function; NMR spectroscopy; Spin spin coupling; Through space coupling

Indexed keywords

ALKALI METAL COMPOUNDS; COMPUTATIONAL METHODS; CONFORMATIONS; ELECTROSTATICS; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS;

COUPLING ENERGY DENSITY (CED); ELECTRON LOCALIZATION FUNCTION (ELF); SPIN-SPIN COUPLING; THROUGH-SPACE COUPLING;

ORGANOMETALLICS;

EID: 18444411979     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200401111     Document Type: Article

References (52)

1. See, for example: O. L. Malkina Interpretation of Nuclear Spin-spin Coupling Constants, in Calculation of NMR and EPR Parameters. Theory and Applications (Eds.: M. Kaupp, M. Bühl, V. G. Malkin). Wiley-VCH, Weinheim, 2004, Chapter 19, pp. 305-322.
2. See, for example: R. K. Harris, Nuclear Magnetic Resonance Spectroscopy, Pitman, London, 1983.
3. See, for example: W. D. Arnold, J. Mao, H. Sun, E. Oldfield, J. Am. Chem. Soc. 2000, 122, 12164, and references therein.
4. 15 Spin-spin Coupling Constants across Hydrogen Bonds in ab inito EON-CCSD Calculations, in Calculation of NMR and EPR Parameters. Theory and Applications (Eds.: M. Kaupp, M. Bühl, V.G. Malkin), Wiley-VCH, Weinheim, 2004, Chapter 22, pp. 353-370.
5. See, for example: J. E. Del Bene, J. Phys. Chem. A 2004, 108, 6820, and references therein.
6. D. L. Bryce, R. E. Wasylishen, J. Mol. Struct. 2002, 602/603, 463;
7. W. D. Arnold, E. Oldfield, J. Am. Chem. Soc. 2000, 122, 12835.
8. V. M. S. Gil, W. von Philipsborn, Magn. Reson. Chem. 1989, 27, 409-430;
9. J. G. Verkade, Coord. Chem. Rev. 1972/1973, 9, 1;
10. 13C NMR of Transition Metal Phosphine Complexes, Springer, Berlin, 1979.
11. 2J(P,P) couplings in phosphanides across alkaline earth cations, compare: M. Westerhausen, M. H. Digeser, M. Krofta, N. Wiberg, H. Nöth, J. Knizek, W. Ponikwar, T. Seiferth, Eur. J. Inorg. Chem. 1999, 743;
12. M. Westerhausen, C. Birg, M. Krofta, P. Mayer, T. Seifert, H. Nöth, A. Pfitzner, H.-J. Deiseroth, Z. Anorg. Allg. Chem. 2000, 626, 1073;
13. M. Westerhausen, M. Krofta, Z. Anorg. Allg. Chem. 2000, 626, 2307.
14. See, for example: M. Baudler, G. Reuschenbach, J. Hellmann, J. Hahn, Z. Anorg. Allg. Chem. 1983, 499, 89;
15. M. Baudler, G. Reuschenbach, J. Hahn, Chem. Ber. 1983, 116, 847.
16. See, for example: I. Kovacs, H. Krautscheid, E. Matern, E. Sattler, G. Fritz, W. Hönle, H. Borrmann, H. G. von Schncring, Z. Anorg. Allg. Chem. 1996, 622, 1564.
17. N. Wiberg, A. Wörner, K. Karaghiosoff, D. Fenske, Chem. Ber. Recueil 1997, 130, 135.
18. R. Wolf, A. Schisler, P. Lönnecke, C. Jones, E. Hey-Hawkins, Eur. J. Inorg. Chem. 2004, 3277.
19. M. Baudler, D. Koch, Z. Anorg, Allg. Chem. 1976, 425, 227.
20. J. Geyer, J. Harmer, H. Grützmacher, Angew. Chem. 2004, 116, 4185;
21. Angew. Chem. Int. Ed. 2004, 43, 4093;
22. see also: J. Geyer, H. Rüegger, M. Wörle, H. Grützmacher, Angew. Chem. 2003, 115, 4081;
23. Angew. Chem. Int. Ed. Engl. 2003, 42, 3951.
24. See, for example: H. Benedict, I. G. Shenderovich, O. L. Malkina, V. G. Malkin, G. S. Dcnisov, N. S. Golubev, H.-H. Limbach, J. Am. Chem. Soc. 2000, 122, 1979.
25. Gaussian 03. Revision A1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, J. T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M, C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Pittsburgh PA, 2003.
26. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
27. J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244;
28. J. P. Perdew in: Electronic Structure of Solids (Eds.: P. Ziesche, H. Eischrig), Akademic Verlag, Berlin, 1991;
29. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 1992, 46, 6671.
30. A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, Mol. Phys. 1993, 80, 1431.
31. T. H. Dunning, J. Chem. Phys. 1970, 55, 2823.
32. V. G. Malkin, O.L. Malkina, R. Reviakine, A.V. Arbuznikov, M. Kaupp, B. Schimmelpfennig, I. Malkin, T. Helgaker, K. Ruud, ReSpect program, version 1.1, 2002.
33. V. G. Malkin, O.L. Malkina, L. A. Eriksson, D. R. Salahub, in Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computational Chemistry, Vol. 2 (Eds.: J. M. Seminario, P. Politzer), Elsevier, Amsterdam, 1995;
34. O. L. Malkina, D. R. Salahub, V. G. Malkin, J. Chem. Phys. 1996, 105, 8793.
35. A. D. Becke. Phys. Rev. A 1988, 38, 3098.
36. J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
37. J. P. Perdew, Y. Wang, Phys. Rev. B 1986, 33, 8800.
38. N. Godbout, D. R. Salahub, J. Andzelm, E. Wimmer, Can. J. Chem. 1992, 70, 560.
39. W. Kutzelnigg, U. Fleischer, M. Schindler, in NMR-Basic Principles and Progress, Vol. 23, Springer, Heidelberg, 1990, pp. 165-262;
40. S. Huzinaga Approximate Atomic Functions, University of Alberta, 1971.
41. O. L. Malkina, V. G. Malkin, Angew. Chem. 2003, 115, 4471;
42. Angew. Chem. Int. Ed. 2003, 42, 4335.
43. MOLEKEL 4.0, P. Flükiger, H. P. Lüthi, S. Portmann, J. Weber, Swiss Center for Scientific Computing, Manno (Switzerland), 2000;
44. see, for example: S. Portmann, H. P. Lüthi, Chimia 2000, 54, 766.
45. A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, 5397;
46. A. Savin, A. D. Becke, J. Flad, R. Nesper, H. G. von Schnering, Angew. Chem. 1991, 101, 421;
47. Angew. Chem. Int. Ed. Engl. 1991, 30, 409.
48. S. Noury, X. Krokidis, F. Fuster, B. Silvi, TopMoD package, Université Pierre et Marie Curie, 1997.
49. A. E. Reed, F. Weinhold, J. Chem. Phys. 1985, 83, 1736.
50. C. J. Jameson, A.D. Buckingham, J. Chem. Phys. 1980, 73, 5684;
51. C. J. Jameson, A. D. Buckingham, J. Phys. Chem. 1979, 83, 3366.
52. A. Soncini, P. Lazzeretti, J. Chem. Phys. 2003, 118, 7165.