Predicting 9Be nuclear magnetic resonance chemical shielding tensors utilizing density functional theory

Journal of the American Chemical Society

Volumn 126, Issue 44, 2004, Pages 14651-14658

  Plieger, Paul G ^a   John, Kevin D ^a   Keizer, Timothy S ^a   McCleskey, T Mark ^a   Burrell, Anthony K ^a   Martin, Richard L ^b  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BERYLLIUM; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; SHIELDING; SOLVENTS;

CHEMICAL SHIELDING; CHEMICAL SHIFTS; GAUGE-INCLUDING ATOMIC ORBITAL (GIAO);

MAGNETIC RESONANCE;

BERYLLIUM;

AQUEOUS SOLUTION; ARTICLE; CHEMICAL ANALYSIS; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; MAGNETISM; NUCLEAR MAGNETIC RESONANCE; PREDICTION; PROTON NUCLEAR MAGNETIC RESONANCE; REACTION OPTIMIZATION;

EID: 7744244611     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja046712x     Document Type: Article

References (65)

1. Newman, L. S. Chem. Eng. News 2003, 81, 38.
2. Marynick, D. S.; Schaefer, H. F., III Proc. Natl. Acad. Sci. U.S.A. 1975, 72, 3794-3798.
3. Marynick, D. S.; Lipscomb, W. N. J. Am. Chem. Soc. 1973, 95, 7211-7250.
4. Marynick, D. S. J. Chem. Phys. 1976, 64, 3080-3081.
5. Marynick, D. S. J. Am. Chem. Soc. 1979, 101, 6876-6880.
6. Derecskei-Kovacs, A.; Marynick, D. S. Chem. Phys. Lett. 1994, 228, 252-258.
7. Mire, L. W.; Wheeler, S. D.; Wagenseller, E.; Marynick, D. S. Inorg. Chem. 1998, 37, 3099-3106.
8. Cecconi, F.; Ghilardi, C. A.; Ienco, A.; Mariani, P.; Mealli, C.; Midollini, S.; Orlandini, A.; Vacca, A. Inorg. Chem. 2002, 41, 4006-4017.
9. Veerasai, W.; Rode, B. M. Inorg. Chim. Acta 1982, 58, 65-70.
10. Kharabaev, N. N.; Minkin, V. I. Russ. J. Coord. Chem. 2003, 29, 525-528.
11. Zheng, Y.-J.; Omstein, R. L.; Leary, J. A. Theochem 1997, 389, 233-240.
12. Berger, R. J. F.; Hartmann, M.; Pyykkoe, P.; Sundholm, D.; Schmidbaur, H. Inorg. Chem. 2001, 40, 2270-2274.
13. Hashimoto, K.; Yoda, N.; Iwata, S. Chem. Phys. 1987, 116, 193-202.
14. Hashimoto, K.; Iwata, S. J. Phys. Chem. 1989, 93, 2165-2169.
15. Tossell, J. A. J. Magn. Reson. 1998, 135, 203-207.
16. Vitorge, P.; Masella, M. Chem. Phys. Lett. 2000, 332, 367-374.
17. Asthagiri, D.; Pratt, L. R. Chem. Phys. Lett. 2003, 371, 613-619.
18. Hashimoto, K.; Yoda, N.; Osamura, Y.; Iwata, S. J. Am. Chem. Soc. 1990, 112, 7189-7196.
19. Tossell, J. A. Adv. Mol. Struct. Res. 2000, 6, 131-158.
20. Bryce, D. L.; Wasylishen, R. E. J. Phys. Chem. A. 1999, 103, 7364-7372.
21. Berger, R. J. F.; Schmidt, M. A.; Juselius, J.; Sundholm, D.; Sirsch, P.; Schmidbaur, H. Z. Naturforsch. B: Chem. Sci. 2001, 56, 979-989.
22. Moeller, T.; Cohen, A. J.; Marvell, E. Inorganic Synth. III 1950, 9-11.
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T., Jr; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J, V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.; B.05 ed.; Gaussian, Inc.: Pittsburgh, PA, 2003.
24. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
25. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
26. Ditchfield, R. Mol. Phys. 1974, 27, 789-807.
27. Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8260.
28. Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497-5509.
29. Saulys, D. A.; Powell, D. R. Organometallics 2003, 22, 407-413.
30. Kovar, R. A.; Morgan, G. L. J. Am. Chem. Soc. 1970, 92, 5067-5072.
31. Shapiro, P. J. Coord. Chem. Rev. 1999, 189, 1-17.
32. Evans, D. F.; Wong, C. Y. J. Chem. Soc., Dalton Trans. 1992, 2009-2012.
33. Kidd, R. G. NMR Newly Accessible Nucl. 1983, 2, 49-77.
34. Niemeyer, M.; Power, P. P. Inorg. Chem. 1997, 36, 4688-4696.
35. Robl, C.; Hentschel, S.; McIntyre, G. J. J. Solid State Chem. 1992, 96, 318-323.
36. Robl, C.; Hentschel, S. Z. Naturforsch. B: Chem. Sci. 1990, 45, 1499-1502.
37. Kanakubo, M.; Ikeuchi, H.; Sato, G. P. J. Chem. Soc., Faraday Trans. 1998, 94, 3237-3240.
38. Onuma, S.; Shibata, S. Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1985, C41, 1181-1183.
39. Bragg, W. H. Nature (London, United Kingdom) 1923, 111, 532.
40. Scott, B.; Sauer, N., unpublished results.
41. Battle, S. L.; Cowley, A. H.; Decken, A.; Jones, R. A.; Koschmieder, S. U. J. Organomet. Chem. 1999, 582, 66-69.
42. Gaines, D. F.; Coleson, K. M.; Hillenbrand, D. F. J. Magn. Reson. 1981, 44, 84-88.
43. Drew, D. A.; Gundersen, G.; Haaland, A. Acta Chem. Scand. 1972, 26, 2147-2149.
44. Gaines, D. F.; Coleson, K. M.; Calabrese, J. C. J. Am. Chem. Soc. 1979, 101, 3979-3980.
45. Drew, D. A.; Morgan, G. L. Inorg. Chem. 1977, 16, 1704-1708.
46. Drew, D. A.; Haaland, A. Acta Chem. Scand. 1972, 26, 3079-3084.
47. Goddard, R.; Akhtar, J.; Starowieyski, K. B. J. Organomet. Chem. 1985, 282, 149-154.
48. Drew, D. A.; Haaland, A. Acta Crystallogr., Sect. B: Struct. Sci. 1972, 28, 3671.
49. Issartel, J. P.; Dupuis, A.; Moral, C.; Girardet, J. L. Eur. Biophys. J. 1991, 20, 115-126.
50. Valle, A.; Chinea, E.; Dominguez, S.; Mederos, A.; Midollini, S.; Vacca, A. Polyhedron 1999, 18, 3253-3256.
51. Dressel, M. P.; Nogai, S.; Berger, R. J. F.; Schmidbaur, H. Z. Naturforsch., B: Chem. Sci. 2003, 58, 173-182.
52. Cecconi, F.; Ghilardi, C. A.; Midollini, S.; Orlandini, A. Inorg. Chem. Commun. 2000, 3, 350-353.
53. Cecconi, F.; Ghilardi, C. A.; Midollini, S.; Orlandini, A.; Mederos, A. Inorg. Chem. 1998, 57, 146-148.
54. Schmidt, M.; Bauer, A.; Schier, A.; Schmidbaur, H. Z. Naturforsch. B: Chem. Sci. 1998, 53, 727-733.
55. Schmidt, M.; Bauer, A.; Schmidbaur, H. Inorg. Chem. 1997, 36, 2040-2043.
56. Alderighi, L.; Cecconi, F.; Ghilardi, C. A.; Mederos, A.; Midollini, S.; Orlandini, A.; Vacca, A. Polyhedron 1999, 18, 3305-3312.
57. Barbara, P.; Cecconi, F.; Ghilardi, C. A.; Midollini, S.; Orlandini, A.; Alderighi, L.; Peters, D.; Vacca, A.; Chinea, E.; Mederos, A. Inorg. Chim. Acta 1997, 262, 187-194.
58. Schmidbaur, H.; Schmidt, M.; Schier, A.; Riede, J.; Tamm, T.; Pyykkoe, P. J. Am. Chem. Soc. 1998, 120, 2967-2968.
59. Schmidt, M.; Schier, A.; Riede, J.; Schmidbaur, H. Inorg. Chem. 1998, 37, 3452-3453.
60. Schmidbaur, H.; Kumberger, O. Chem. Ber. 1993, 126, 3-9.
61. Schmidbaur, H.; Kumberger, O.; Riede, J. Inorg. Chem. 1991, 30, 3101-3103.
62. Gaines, D. F.; Walsh, J. L.; Morris, J. H.; Hillenbrand, D. F. Inorg. Chem. 1978, 17, 1516-1522.
63. Naeth, H.; Schlosser, D. Eur. J. Inorg. Chem 2003, 2245-2254.
64. Kumberger, O.; Riede, J.; Schmidbaur, H. Chem. Ber. 1992, 125, 2701-2703.
65. Gaines, D. F.; Walsh, J. L.; Calabrese, J. C. Inorg. Chem. 1978, 17, 7, 1242-1248.