Density-functional computation of 53Cr NMR chemical shifts

Magnetic Resonance in Chemistry

Volumn 44, Issue 7, 2006, Pages 661-668

  Bühl, Michael ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

53Cr; Chemical shift computations; Density functional calculations; Electric field gradients; NMR

Indexed keywords

CHEMICAL SHIFT; CHROMIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ELECTRIC LINES; TRANSITION METALS;

53CR; CHEMICAL-SHIFT COMPUTATION; DENSITY FUNCTIONAL COMPUTATIONS; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRIC FIELD GRADIENTS; GRADIENT-CORRECTED; LINE-WIDTH; NMR CHEMICAL SHIFTS; SUBSTITUENT EFFECT;

QUANTUM CHEMISTRY;

EID: 33745683754     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.1807     Document Type: Article

References (78)

1. (a) Bolm C, Muniz K. Chem. Soc. Rev. 1999; 28: 51;
2. (b) Avalos M, Babiano R, Cintas P, Jiménez JL, Palacios JC. Chem. Soc. Rev. 1999; 28: 169;
3. (c) Dötz KH, Tomuschat P. Chem. Soc. Rev. 1999; 28: 187;
4. (d) Gomez-Gallego M, Mancheno MJ, Sierra MA. Acc. Chem. Res. 2005; 38: 44.
5. von Philipsborn W. Chem. Soc. Rev. 1999; 28: 95.
6. Pregosin PS (ed.). Transition Metal Nuclear Magnetic Resonance, Elsevier: Amsterdam, 1991.
7. Brevard C, Pregosin PS, Thouvenot R. In Transition Metal Nuclear Magnetic Resonance, Pregosin PS (ed.). Elsevier: Amsterdam, 1991; 59.
8. (a) Hafner A, Hegedus LS, deWeck G, Hawkins B, Dötz KH. J. Am. Chem. Soc. 1988; 110: 8413;
9. (b) Dove MFA, Jones EML, Clark RJ. Magn. Reson. Chem. 1989; 27: 973.
10. Bryce DL, Wasylishen RE. Phys. Chem. Chem. Phys. 2001; 3: 5154.
11. (a) Gaemers S, Groenevelt J, Elsevier CJ. Eur. J. Inorg. Chem. 2001; 829;
12. (b) Gaemers S, Elsevier CJ. Chem. Soc. Rev. 1999; 28: 135.
13. (a) Bühl M. In Calculation of NMR and EPR Parameters. Theory and Applications. Kaupp M, Bühl M, Malkin VG (eds). Wiley-VCH: Weinheim, 2004; 421;
14. (b) Bühl M, Kaupp M, Malkin VG, Malkina OL. J. Comput. Chem. 1999; 20: 91;
15. (c) Schreckenbach G, Ziegler T. Theor. Chem. Acc. 1998; 99: 71.
16. (a) Autschbach J. In Calculation of NMR and EPR Parameters. Theory and Applications, Kaupp M, Bühl M, Malkin VG (eds). Wiley-VCH: Weinheim, 2004; 227;
17. (b) Autschbach J, Ziegler T. J. Chem. Phys. 2000; 113: 936;
18. (c) Autschbach J. Struct. Bonding 2004; 112: 1.
19. (a) Bühl M. Chem. Phys. Lett. 1997; 267: 251;
20. (b) Bühl M, Hamprecht FA. J. Comput. Chem. 1998; 119: 113;
21. (c) Bühl M, Gaemers S, Elsevier CJ. Chem. - Eur. J. 2000; 6: 3272;
22. (d) Bühl M. Theor. Chem. Acct. 2002; 107: 336.
23. Bühl M. Chem. - Eur. J. 1999; 5: 3514.
24. Bühl M, Hopp G, von Philipsborn W, Beck S, Prosenc M, Rief U, Brintzinger HH. Organometallics 1996; 15: 778.
25. Becke AD. Phys. Rev. A 1988; 38: 3098.
26. (a) Perdew JP. Phys. Rev., B 1986; 33: 8822;
27. (b) Perdew JP. Phys. Rev., B 1986; 34: 7406.
28. (a) Wachters AJH. J. Chem. Phys. 1970; 52: 1033;
29. (b) Hay PJ. J. Chem. Phys. 1977; 66: 4377.
30. Bergner A, Dolg M, Küchle W, Stoll H, Preuss H. Mol. Phys. 1993; 80: 1431.
31. Kaupp M, Schleyer PvR, Stoll H, Preuss H. J. Am. Chem. Soc. 1991; 113: 6012.
32. (a) Hehre WJ, Ditchfield R, Pople JA. J. Chem. Phys. 1972; 56: 2257;
33. (b) Hariharan PC, Pople JA. Theor. Chim. Acta 1973; 28: 213.
34. Cheeseman JR, Trucks GW, Keith TA, Frisch MJ. J. Chem. Phys. 1996; 104: 5497.
35. Perdew JP. In Electronic Structure of Solids, Ziesche P, Eischrig H (eds). Akademie Verlag: Berlin 1991;
36. (b) Perdew JP, Wang Y. Phys. Rev., B 1992; 45: 13 244.
37. Becke AD. J. Chem. Phys. 1993; 98: 5648.
38. Lee C, Yang W, Parr RG. Phys. Rev., B 1988; 37: 785.
39. Kutzelnigg W, Fleischer U, Schindler M. NMR Basic Principles and Progress Vol. 23. Springer-Verlag: Berlin 1990; 165.
40. El-Nahas AE, Schleyer PvR. J. Comput. Chem. 1994; 15: 596.
41. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Salvador P, Dannenberg JJ, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA. Gaussian 03, Gaussian Inc.: Pittsburgh, 2003.
42. (a) French CRJ, Hedberg L, Hedberg K, Gard GL, Johnson BM. Inorg. Chem. 1983; 22: 892;
43. (b) Marsden CJ, Hedberg L, Hedberg K. Inorg. Chem. 1982; 21: 1115;
44. (c) Marsden CJ, Hedberg K, Ludwig MM, Gard GL. Inorg. Chem. 1991; 30: 4761;
45. (d) Haaland A. Acta Chem. Scand. 1965; 19: 41;
46. (d) Chiu NS, Schäfer L. J. Organomet. Chem. 1975; 101: 331;
47. (e) Dichromium tetraacetate: Ketkar SN, Fink M. J. Am. Chem. Soc. 1985; 107: 338.
48. (a) Chebby H, Driss A. Acta Crystallogr., Sect. C 2001; 57: 1369;
49. (b) Ejsmont K, Wasielewski M, Zaleski J. Acta Crystallogr., Sect. E 2002; 58: m200;
50. (c) Pressprich MR, Willet RD, Paudler WW, Gard GL. Inorg. Chem. 1990; 29: 2872;
51. (d) Pajak Z, Maluszynska H, Szafranska B, Czarmecki P. J. Chem. Phys 2002; 117: 5303;
52. (e) Jost A, Yelon WB. Acta Crystallogr., Sect. B 1975; 31: 2649;
53. (f) Denise B, Goumont R, Parlier A, Rudler H, Daran JC, Vaissermann J. J. Organomet. Chem. 1989; 377: 89.
54. Koch W, Holthausen MC. A Chemist's Guide to Density Functional Theory. Wiley-VCH: Weinheim, 2000; and the extensive bibliography therein.
55. (a) Hamprecht FAH, Cohen AJ, Tozer DJ, Handy NC. J. Chem. Phys. 1998; 109: 6264;
56. (b) Barden CJ, Rienstra-Kiracofe JC, Schaefer HF. J. Chem. Phys. 2000; 113: 690;
57. (c) Furche F, Perdew JP. J. Chem. Phys. 2006; 124: 044103.
58. (a) Bühl M, Parrinello M. Chem. - Eur. J. 2001; 7: 4487;
59. (b) Bühl M, Mauschick FT. Phys. Chem. Chem. Phys. 2002; 4: 5508;
60. (c) Bühl M, Grigoleit S, Kabrede H, Mauschick FT. Chem. - Eur. J. 2006; 12: 477.
61. Morse DB, Rauchfuss TB, Wilson SR. J. Am. Chem. Soc. 1988; 110: 8234.
62. (a) Nakatsuji H, Nakajima T, Hada M, Takashima H, Tanaka S. Chem. Phys. Lett. 1995; 247: 418;
63. (b) Malkin VG, Malkina OL, Salahub DR. Chem. Phys. Lett. 1996; 261: 335;
64. (c) Kaupp M, Malkina OL, Malkin VG, Pyykkö P. Chem. - Eur. J. 1998; 4: 118.
65. Nakatsuji H, Hu ZM, Nakajima T. Chem. Phys. Lett. 1997; 275: 429.
66. Bühl M, Mauschick FT. Magn. Reson. Chem. 2004; 42: 737.
67. Fischer EO, Tran-Huy NH, Neugebauer D. J. Organomet. Chem. 1982; 229: 169.
68. Bühl M, Grigoleit S. Organometallics 2005; 24: 1516.
69. Abragam A (ed). The Principles of Nuclear Magnetism, Oxford University Press: Oxford, 1961; 314.
70. (a) Hemmingsen L, Ryde U. J. Phys. Chem. 1996; 100: 4803;
71. (b) Kellö V, Sadlej A, Pyykkö P, Sundholm D, Tokman M. Chem. Phys. Lett. 1999; 304: 414;
72. (c) Gee M, Wasylishen RE. In Modeling NMR Chemical Shifts, ACS Symposium Series, vol. 732, Facelli JC, deDios AD (eds). American Chemical Society: Washington, 1999; 259;
73. (d) Schwerdtfeger P, Pernpointer M, Nazarewicz W. In Calculation of NMR and EPR Parameters. Theory and Applications, Kaupp M, Bühl M, Malkin VG (eds). Wiley-VCH: Weinheim, 2004; 279.
74. Pregosin PS. Transition Metal Nuclear Magnetic Resonance, Pregosin PS (ed). Elsevier: Amsterdam, 1991; 67.
75. (a) Andersson K, Bauschlicher CW, Perddon BJ, Roos BO. Chem. Phys. Lett. 1996; 257: 238;
76. (b) Petrie S, Stranger R Inorg. Chem. 2004; 43: 2597.
77. Cotton FA, Hillard EA, Murillo CA, Zhou HC. J. Am. Chem. Soc. 2000; 122: 416.
78. Cotton FA, Chen H, Daniels LM, Feng X. J. Am. Chem. Soc. 1992; 114: 8980.