Density-functional computation of 93Nb NMR chemical shifts

Magnetic Resonance in Chemistry

Volumn 48, Issue SUPPL. 1, 2010, Pages

  Bühl, Michael ^a   Wrackmeyer, Bernd ^b  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

^b UNIVERSITY OF BAYREUTH   (Germany)

Author keywords

chemical shift computations; density functional calculations; electric field gradient; NMR

Indexed keywords

CHEMICAL SHIFT; ELECTRIC FIELDS; ORGANOMETALLICS; QUANTUM CHEMISTRY;

CHEMICAL-SHIFT COMPUTATION; CYCLOPENTADIENES; DENSITY FUNCTIONAL COMPUTATIONS; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRIC FIELD GRADIENTS; GAUGE TRANSFORMATION; GAUGE-INCLUDING ATOMIC ORBITALS; INORGANIC COMPLEXES; NMR CHEMICAL SHIFTS; X-RAY GEOMETRY;

NIOBIUM COMPOUNDS;

EID: 78649684968     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2624     Document Type: Article

References (90)

1. (a), P. S. Pregosin, (Ed.), Transition Metal Nuclear Magnetic Resonance, Elsevier: Amsterdam, 1991
2. (b), W. von Philipsborn, Chem. Soc. Rev. 1999, 28, 95.
3. Reviews: for instance: (a), M. Bühl, Ann. Rep. NMR Spectrosc. 2008, 64, 77
4. (b), M. Bühl, in Calculation of NMR and EPR Parameters. Theory and Applications, (Eds:, M. Kaupp, M. Bühl, V. G. Malkin,), Wiley-VCH: Weinheim, 2004, p 421
5. (c), M. Bühl, M. Kaupp, V. G. Malkin, O. L. Malkina, J. Comput. Chem. 1999, 20, 91
6. (d), G. Schreckenbach, T. Ziegler, Theor. Chem. Acc. 1998, 99, 71
7. (e), J. Autschbach, in Calculation of NMR and EPR Parameters. Theory and Applications, (Eds:, M. Kaupp, M. Bühl, V. G. Malkin,), Wiley-VCH: Weinheim, 2004, p 227
8. (f), J. Autschbach, Struct. Bond. 2004, 112, 1.
9. M. Bühl, Magn. Reson. Chem. 2006, 44, 661.
10. (a), M. Bühl, Chem. Phys. Lett. 1997, 267, 251
11. (b), M. Bühl, S. Gaemers, C. J. Elsevier, Chem. Eur. J. 2000, 6, 3272.
12. (a), M. Bühl, Chem. Eur. J. 1999, 5, 3515
13. (b), M. Bühl, V. Golubnychiy, Magn. Reson. Chem. 2008, 46, S36.
14. P. Pyykkö, Mol. Phys. 2001, 99, 1617.
15. O. B. Lapina, D. F. Khabibulin, A. A. Shubin, V. V. Terskikh, Prog. NMR Spectrosc. 2008, 53, 128.
16. For a recent example see:, X. Wang, J. Adhikari, L. J. Smith, J. Phys. Chem. C 2009, 113, 17548.
17. K. J. Ooms, V. V. Terskikh, R. E. Wasilyshen, J. Am. Chem. Soc. 2007, 129, 6704.
18. For a recent example see:, V. J. Sussman, J. E. Ellis, Angew. Chem. Int. Ed. 2008, 47, 484.
19. For a recent application, see e.g.:, M. Jura, W. Levason, R. Ratnani, G. Reid, M. Webster, Dalton Trans. 2010, 39, 883.
20. A. Y. H. Lo, T. E. Bitterwolf, C. L. B. MacDonald, R. W. Schurko, J. Phys. Chem. A 2005, 109, 7073.
21. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
22. (a), J. P. Perdew, Phys. Rev. B 1986, 33, 8822
23. (b), J. P. Perdew, Phys. Rev. B 1986, 34, 7406.
24. D. Andrae, U. Häußermann, M. Dolg, H. Stoll, H. Preuß, Theor. Chim. Acta 1990, 77, 123.
25. (a), W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 1972, 56, 2257
26. (b), P. C. Hariharan, J. A. Pople, Theor. Chim. Acta 1973, 28, 213.
27. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
28. (a), V. Barone, J. Chem. Phys. 2004, 120, 3059
29. (b), V. Barone, J. Chem. Phys. 2005, 122, 014108.
30. M. P. Waller, H. Braun, N. Hojdis, M. Bühl, J. Chem. Theory Comput. 2007, 3, 2234.
31. J. R. Cheeseman, G. W. Trucks, T. A. Keith, M. J. Frisch, J. Chem. Phys. 1996, 104, 5497.
32. (a), J. P. Perdew, in Electronic Structure of Solids, (Eds:, P. Ziesche, H. Eischrig,), Akademie Verlag: Berlin, 1991
33. (b), J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244.
34. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
35. T. Yanai, D. P. Tew, N. C. Handy, Chem. Phys. Lett. 2004, 393, 51.
36. J. D. Chai, M. Head-Gordon, J. Chem. Phys. 2008, 128, 084106.
37. S. Huzinaga, M. Klobukowski, J. Mol. Struct. 1988, 167, 1.
38. W. Kutzelnigg, U. Fleischer, M. Schindler, NMR Basic Principles and Progress Vol. 23, Springer-Verlag: Berlin, 1990, p 165.
39. (a), V. Barone, M. Cossi, J. Tomasi, J. Comput. Chem. 1998, 19, 404
40. (b), M. Cossi, O. Crescenzi, J. Chem. Phys. 2003, 19, 8863.
41. G. Billaud, A. Demortier, J. Phys. Chem. 1975, 79, 3053.
42. (a), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr, 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, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, 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, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, J. A. Pople., Gaussian, Inc., Pittsburgh PA, 2003
43. (b), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery Jr,., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision A.02, Gaussian, Inc.: Wallingford CT, 2009.
44. The following structures from the Cambridge Structure Database (refcodes in parentheses) were used to evaluate the mean Nb-Cl distance in 1: (a), R. P. Shibaeva, R. M. Lobkovskaya, Kristallografiya (Crystallogr. Rep.; Russ.) 1985, 30, 693 (DEMKUB)
45. (b), B. Tinant, D. Bayot, M. Devillers, Z. Kristallogr. New Cryst. Struct. 2004, 219, 381 (FIRMOJ)
46. (c), K. Stumpf, R. Blachnik, G. Roth, G. Kastner, Z. Kristallogr. New Cryst. Struct. 1999, 214, 399 (GOLJEW)
47. (d), R. Blachnik, K. Stumpf, H. Reuter, Z. Kristallogr. 2000, 215, 433 (HUBNUN)
48. (e), H. N. Schafer, H. Burzlaff, A. M. H. Grimmeiss, R. Weiss, Acta Cryst. C 1992, 48, 795 (KOWGOS)
49. (f), B. Therrien, A. L. Beauchamp, Acta Cryst. C 1993, 49, 1303 (LALLIT and LALLOZ)
50. (g), K. Stumpf, R. Blachnik, H. Reuter, H. Eickmeier, Z. Kristallogr. New Cryst. Struct. 1998, 213, 155 (NUYFOC)
51. (h), R. Dubgen, U. Muller, F. Weller, K. Dehnicke, Z. Anorg. Allg. Chem. 1980, 471, 89 (PCLNBA)
52. (i), A. Hagenbach, J. Strahle, Z. Anorg. Allg. Chem. 2001, 627, 726 (QIVYOJ)
53. (j), E. Babian-Kibala, H. Chen, F. A. Cotton, F. M. Daniels, L. R. Falvello, G. Schmid, Z. Yao, Inorg. Chim. Acta 1996, 250, 359 (REVSIU)
54. (k), B. Siewert, G. Koellner, K. Ruhland-Senge, F. Schmock, U. Muller, Z. Anorg. Allg. Chem. 1991, 593, 160 (SIWLAL)
55. (l), F. Marchetti, G. Pampaloni, S. Zacchini, Dalton Trans. 2008, 7026.
56. U. Muller, P. Klingelhofer, Z. Anorg. Allg. Chem. 1984, 510, 109 (CSD-refcode CETBAE).
57. J. C. Dewan, D. L. Kepert, C. L. Raston, A. H. White, J. Chem. Soc. Dalton Trans. 1975, 2031 (CSD-refcode DASNBC).
58. A. A. Pinkerton, D. Schwarzenbach, L. G. Hubert-Pfalzgraf, J. G. Riess, Inorg. Chem. 1976, 15, 1196.
59. The following structures from the Cambridge Structure Database (refcodes in parentheses) were used to evaluate the mean Nb-F distance in 5
60. (a), A. Haas, J. Kasprowski, K. Angermund, P. Betz, C. Krüger, Y.-H. Tsay, S. Werner, Chem. Ber. 1991, 124,1895 (JIYBUO)
61. (b), K. Matsumoto, R. Hagiwara, Z. Mazej, P. Benkic, B. Zemwa, Solid State Sci. 2006, 8, 1250 (MESBIW)
62. (c), M. Sakata, Y. Yoshida, M. Maesato, G. Saito, K. Matsumoto, M. Hagiwara, Mol. Cryst. Liq. Cryst. Sci. Technol. A 2006, 452, 103 (REKWUA)
63. (d), E. V. Ganin, V. O. Gelmboldt, L. V. Koroeva, M. S. Fonari, Y. A. Simonov, J. Lipkowski, S. A. Kotlyar, G. L. Kamalov, J. Inclusion Phenom. Macrocyclic Chem. 2006, 56, 345 (SINNIN and SINNOT)
64. (e), M. S. Fonari, Y. A. Simonov, W.-J. Wang, S.-W. Tang, E. V. Ganin, V. O. Gelmboldt, T. S. Chernaya, O. A. Alekseeva, N. G. Furmanova, Polyhedron 2007, 26, 5193 (SINSAK)
65. (f), M. S. Fonari, N. G. Furmanova, W.-J. Wang, E. V. Ganin, I. A. Verin, Y. A. Simonov, V. O. Gelmboldt, Kristallografiya (Crystallogr. Rep.; Russ.) 2006, 51, 856 (XIRSUN)
66. (g), P. Halasyamani, K. R. Heier, M. J. Willis, C. L. Stern, K. R. Poppelmeier, Z. Anorg. Allg. Chem. 1996, 622, 479 (ZOXZOB)
67. (h), N. G. Furmanova, M. K. Rabadanov, T. S. Chernaya, M. S. Fonari, Y. A. Simonov, E. V. Ganin, V. O. Gelmboldt, P. Y. Grigorash, S. A. Kotlyar, G. L. Kamalov, Kristallografiya (Crystallogr. Rep.; Russ.) 2008, 53, 273 (SOGZEU).
68. D. R. Lantero, D. L. Ward, M. R. Smith III, J. Am. Chem. Soc. 1997, 119, 9699 (CSD refcode NOVMUG).
69. H. Brunner, G. Gehart, W. Meier, J. Wachter, B. Wrackmeyer, B. Nuber, M. L. Ziegler, J. Organomet. Chem. 1992, 436, 313.
70. W. A. Herrmann, W. Kalcher, H. Biersack, I. Bernal, M. Creswick, Chem. Ber. 1981, 114, 3558 (CSD refcode CPNBCO01).
71. F. Calderazzo, U. Englert, G. Pampeloni, G. Pelizzi, R. Zamboni, Inorg. Chem. 1983, 22, 1865 (CSD-refcode BILNEP10).
72. R. D. Wilson, T. F. Koetzle, D. W. Hart, A. Kvick, D. L. Tiptlon, R. Bau, J. Am. Chem. Soc. 1977, 99, 1775 (CSD refcode NBCPTH).
73. W. Koch, M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH: Weinheim, 2000, and the extensive bibliography therein.
74. M. P. Waller, H. Braun, N. Hojdis, M. Bühl, J. Chem. Theor. Comput. 2007, 3, 2234.
75. (a), W. Leitner, M. Bühl, R. Fornika, C. Six, W. Baumann, E. Dinjus, M. Kessler, C. Krüger, A. Rufinska, Organometallics 1999, 18, 1196
76. (b), J. G. Donkervoort, M. Bühl, J. M. Ernsting, C. J. Elsevier, Eur. J. Inorg. Chem. 1999, 27.
77. M. Bühl, Theor. Chem. Acct. 2002, 107, 336.
78. D. Rehder, in Transition Metal Nuclear Magnetic Resonance, (Ed:, P. S. Pregosin, Elsevier: Amsterdam, 1991, p 1.
79. G. R. Lee, J. A. Crayston, J. Chem. Soc. Dalton Trans. 1991, 3073.
80. R. K. Harris, E. D. Becker, S. M. Cabral de Menezes, R. Goodfellow, P. Granger, Pure Appl. Chem. 2001, 73, 1795.
81. S. Grigoleit, M. Bühl, Chem. Eur. J. 2004, 10, 5541.
82. C. J. Jameson, D. Rehder, M. Hoch, Inorg. Chem. 1988, 27, 3490.
83. R. Bjornsson, M. Bühl, Dalton Trans. 2010, 39, 5319.
84. G. Schreckenbach, T. Ziegler, Int. J. Quantum. Chem. 1997, 61, 899.
85. M. V. Barybin, J. E. Ellis, M. K. Pomije, M. L. Tinkham, G. F. Warnock, Inorg. Chem. 1998, 37, 6518.
86. J. Huang, K. Hedberg, H. B. Davis, R. K. Pomeroy, Inorg. Chem. 1990, 29, 3923.
87. (a), M. Bühl, Theor. Chem. Acct. 2002, 107, 336
88. (b), M. Bühl, G. Hopp, W. von Philipsborn, S. Beck, M. Prosenc, U. Rief, H. H. Brintzinger, Organometallics 1996, 15, 778.
89. No structure of an organometallic complex with a Nb-Na bond is known. For another second-row transition metal, a Ru-Na distance of 3.07 Å has been reported in Cp*(L)Ru-Na(DME)2 (L = 4,4′,5,5′-tetramethyl-2, 2′-biphosphinine, DME = 1,2-dimethoxyethane):, P. Rosa, L. Ricard, F. Mathey, P. Le Floch, Organometallics 2000, 19, 5247.
90. 3 is ca. 5.5:, J. C. Wasse, S. Hayama, S. Masmanidis, S. L. Stebbings, N. T. Skipper, J. Chem. Phys. 2003, 118, 7486.