Rovibrational corrections to transition metal NMR shielding constants

ChemPhysChem

Volumn 5, Issue 3, 2004, Pages 410-414

  Bühl, Michael ^a   Imhof, Petra ^a,b   Repisky, Michal ^c  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b UNIVERSITY OF HEIDELBERG   (Germany)

^c INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

Density functional calculations; NMR spectroscopy; Transition metals; Vibrational averaging; Zero point effects

Indexed keywords

DENSITY FUNCTIONAL THEORY; IRON COMPOUNDS; METAL COMPLEXES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EQUILIBRIUM GEOMETRIES; IRON PENTACARBONYLS; METAL NUCLEI; NMR SHIELDING; ROVIBRATIONAL; VIBRATIONAL AVERAGING; ZERO POINT; ZERO POINT MOTION;

TRANSITION METALS;

CARBONYL IRON; TRANSITION ELEMENT;

ARTICLE; COMPLEX FORMATION; GEOMETRY; MAGNETISM; MATHEMATICAL ANALYSIS; MOTION; NUCLEAR MAGNETIC RESONANCE; VIBRATION;

EID: 2442577775     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200300979     Document Type: Article

References (50)

1. For a pioneering review, see a) W. Kutzelnigg, U. Fleischer, M. Schindler in NMR Basic Principles and Progress, Vol. 23, Springer-Verlag, Berlin, 1990, pp. 165-262;
2. for a more recent review and monograph, see b) T. Helgaker, M. Jaszunski, K. Ruud, Chem. Rev. 1999, 99, 293-352;
3. c) Calculation of NMR and ESR Parameters. Theory and Applications (Eds.: M. Kaupp, M. Bühl, V. G. Malkin), Wiley-VCH, in press.
4. a) K. Ruud, P.-O. Åstrand, P. R. Taylor, J. Chem. Phys. 2000, 112, 2668-2683;
5. b) K. Ruud, P.-O. Åstrand, P. R. Taylor, J. Am. Chem. Soc. 2001, 123, 4826-4833;
6. c) T. Ruden, O. B. Lutnaees, T. Helgaker, J. Chem. Phys. 2003, 118, 9572-9581.
7. For instance: a) D. Sundholm, J. Gauss, A. Schäfer, J. Chem. Phys. 1996, 105, 11 051-11 059;
8. b) H. Fukui, T. Baba, H. Narumi, K. Miura, H. Matsuda, J. Chem. Phys. 1996, 105, 4692-4699;
9. c) M. J. T. Jordan, J. S.-S. Toh, J. E. Del Bene, Chem. Phys. Lett. 2001, 346, 288-292;
10. d) M. C. Böhm, J. Schulte, R. Ramírez, Int. J. Quantum. Chem. 2002, 86, 280-296.
11. a) V. G. Malkin, O. L. Malkina, G. Steinebrunner, H. Huber, Chem. Eur. J. 1996, 2, 452-457;
12. b) B. G. Pfrommer, F. Mauri, S. G. Louie, J. Am. Chem. Soc. 2000, 122, 123-129;
13. c) D. Sebastiani, M. Parrinello, J. Phys. Chem. A 2001, 105, 1951-1958.
14. S. Krishnamurty, T. Heine, A. Goursot, J. Phys. Chem. B 2003, 107, 5728-5732.
15. a) M. Bühl, M. Parrinello, Chem. Eur. J. 2001, 7, 4487-4494;
16. b) M. Bühl, F. T. Mauschick, F. Terstegen, B. Wrackmeyer, Angew. Chem. 2002, 114, 2417-2420; Angew. Chem. Int. Ed. 2002, 41, 2312-2315;
17. b) M. Bühl, F. T. Mauschick, F. Terstegen, B. Wrackmeyer, Angew. Chem. 2002, 114, 2417-2420; Angew. Chem. Int. Ed. 2002, 41, 2312-2315;
18. c) M. Bühl, F. T. Mauschick, Phys. Chem. Chem. Phys. 2002, 4, 5508-5514;
19. d) M. Bühl, J. Phys. Chem. A. 2002, 106, 10505-10509;
20. e) M. Bühl, F. T. Mauschick, R. Schurhammer in High Performance Computing in Science and Engineering, Munich 2002 (Eds.: S. Wagner, W. Hanke, A. Bode, F. Durst), Springer-Verlag, Berlin, 2003, pp. 189-199.
21. See, for instance, a) C. J. Jameson, D. Rehder, M. Hoch, J. Am. Chem. Soc. 1987, 109, 2589-2594;
22. b) W. Leitner, M. Bühl, R. Fornika, C. Six, W. Baumann, E. Dinjus, M. Kessler, C. Krüger, A. Rufinska, Organometallics 1999, 18, 1196-1206.
23. Dalton, a molecular electronic structure program, Release 1.2, 2001, T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, A. A. Auer, K. L. Bak, V. Bakken, O. Christiansen, S. Coriani, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, C. Hättig, K. Hald, A. Halkier, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. B. Pedersen, T. A. Ruden, A. Sanchez, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. O. Sylvester-Hvid, P. R. Taylor, O. Vahtras.
24. Gaussian 98, Revision A.11, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
25. See, for example, W. Koch, M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim, 2000.
26. a) P.-O. Åstrand, K. Ruud, D. Sundholm, Theor. Chem. Acc. 2000, 103, 365-373;
27. b) P.-O. Åstrand, K. Ruud, P. R. Taylor, J. Chem. Phys. 2000, 112, 2655-2667.
28. a) S. Dressler, W. Thiel, Chem. Phys. Lett. 1997, 273, 71-78;
29. b) H. Bürger, P. Weinrath, S. Dressler, T. Hansen, W. Thiel, J. Mol. Struct. 1997, 183, 139-150.
30. Transition Metal Nuclear Magnetic Resonance (Ed.: P. S. Pregosin), Elsevier, Amsterdam, 1991.
31. In our implementation symmetry is not used (NoSym option in Gaussian).
32. - (X-ray structure of K salt): J. G. Palenik, Inorg. Chem. 1967, 6, 503-507;
33. 3 (gas-phase electron diffraction): H. Oberhammer, J. Strähle, Z. Naturforsch A 1975, 30, 296-303;
34. 5 (gas-phase electron diffraction): B. W. McClelland, A. G. Robiette, L. Hedberg, A. Hedberg, Inorg. Chem. 2001, 40, 1358-1362.
35. a) K. Ruud, J. Lounila, J. Vaara, unpublished results;
36. b) T. A. Ruden, K. Ruud in Calculation of NMR and EPR Parameters. Theory and Applications (Eds.: M. Kaupp, M. Bühl, V. G. Malkin), Wiley-VCH, in press.
37. a) M. Bühl, Chem. Phys. Lett. 1997, 267, 251-257;
38. b) M. Bühl, F. A. Hamprecht, J. Comput. Chem. 1998, 119, 113-122;
39. c) M. Bühl, Theor. Chem. Act. 2002, 107, 336-342;
40. d) M. Bühl, M. Kaupp, V. G. Malkin, O. L. Malkina, J. Comput. Chem., 1999, 20, 91-105.
41. A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100.
42. J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824; J. P. Perdew, Phys. Rev. B 1986, 34, 7406.
43. J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824; J. P. Perdew, Phys. Rev. B 1986, 34, 7406.
44. A. J. H. Wachters, J. Chem. Phys. 1970, 52, 1033-1036.
45. P. J. Hay, J. Chem. Phys. 1977, 66, 4377-4384.
46. a) W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 1972, 56, 2257-2261;
47. b) P. C. Hariharan, J. A. Pople, Theor. Chim. Acta. 1973, 28, 213-222.
48. a) A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5642;
49. b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
50. Implementation according to J. R. Cheeseman, G. W. Trucks, T. A. Keith, M. J. Frisch, J. Chem. Phys. 1996, 104, 5497-5509.