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2
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0000073693
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a) G. Holzwarth, E. C. Hsu, H. S. Mosher, T. R. Faulkner, and A. Moscowitz, J. Am. Chem. Soc., 96, 251 (1974).
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(1974)
J. Am. Chem. Soc.
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Holzwarth, G.1
Hsu, E.C.2
Mosher, H.S.3
Faulkner, T.R.4
Moscowitz, A.5
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3
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0001216493
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b) L. A. Nafie, J. C. Cheng, and P. J. Stephens, J. Am. Chem. Soc., 97, 3842 (1975).
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(1975)
J. Am. Chem. Soc.
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Nafie, L.A.1
Cheng, J.C.2
Stephens, P.J.3
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5
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2042500439
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L. A. Nafie, in Ref. 1, Chap. 4
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L. A. Nafie, in Ref. 1, Chap. 4.
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6
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2042530941
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T. A. Keiderling, in Ref. 1, Chap. 22
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T. A. Keiderling, in Ref. 1, Chap. 22.
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8
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2042489621
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note
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2 plates (cell path length = 50 μm).
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9
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33747523255
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The GAUSSIAN 98 program running on a NEC TX7/AzusA computing system was used to perform DFT calculations. The B3LYP with 6-31G(d) basis set was used for both geometry optimization and frequency calculations, since studies with a variety of basis sets demonstrated that this set was optimal in terms of cost-to-benefit ratio (P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski, and M. J. Frisch, Faraday Discuss., 1994, 103; C. S. Ashvar, F. J. Devlin, K. L. Bak, P. R. Taylor, and P. J. Stephens, J. Phys. Chem., 100, 9262 (1996)). The copper was simply replaced with a nickel in order to simplify the calculations. An optimum scaling factor of 0.9613 was applied to the calculated frequencies in order to compare with the experimental data (M. W. Wong, Chem. Phys. Lett., 256, 391 (1996)).
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Faraday Discuss.
, vol.1994
, pp. 103
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-
Stephens, P.J.1
Devlin, F.J.2
Ashvar, C.S.3
Chabalowski, C.F.4
Frisch, M.J.5
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10
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0030134098
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-
The GAUSSIAN 98 program running on a NEC TX7/AzusA computing system was used to perform DFT calculations. The B3LYP with 6-31G(d) basis set was used for both geometry optimization and frequency calculations, since studies with a variety of basis sets demonstrated that this set was optimal in terms of cost-to-benefit ratio (P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski, and M. J. Frisch, Faraday Discuss., 1994, 103; C. S. Ashvar, F. J. Devlin, K. L. Bak, P. R. Taylor, and P. J. Stephens, J. Phys. Chem., 100, 9262 (1996)). The copper was simply replaced with a nickel in order to simplify the calculations. An optimum scaling factor of 0.9613 was applied to the calculated frequencies in order to compare with the experimental data (M. W. Wong, Chem. Phys. Lett., 256, 391 (1996)).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 9262
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-
Ashvar, C.S.1
Devlin, F.J.2
Bak, K.L.3
Taylor, P.R.4
Stephens, P.J.5
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11
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0030570305
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The GAUSSIAN 98 program running on a NEC TX7/AzusA computing system was used to perform DFT calculations. The B3LYP with 6-31G(d) basis set was used for both geometry optimization and frequency calculations, since studies with a variety of basis sets demonstrated that this set was optimal in terms of cost-to-benefit ratio (P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski, and M. J. Frisch, Faraday Discuss., 1994, 103; C. S. Ashvar, F. J. Devlin, K. L. Bak, P. R. Taylor, and P. J. Stephens, J. Phys. Chem., 100, 9262 (1996)). The copper was simply replaced with a nickel in order to simplify the calculations. An optimum scaling factor of 0.9613 was applied to the calculated frequencies in order to compare with the experimental data (M. W. Wong, Chem. Phys. Lett., 256, 391 (1996)).
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 391
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Wong, M.W.1
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12
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0031209438
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F. J. Devlin, P. J. Stephens, J. R. Cheeseman, and M. J. Frisch, J. Phys. Chem. A, 101, 6322 (1997).
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(1997)
J. Phys. Chem. A
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, pp. 6322
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Devlin, F.J.1
Stephens, P.J.2
Cheeseman, J.R.3
Frisch, M.J.4
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13
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0033616110
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N. Kobayashi, R. Higashi, B. C. Titeca, F. Lamote, and A. Ceulemans, J. Am. Chem. Soc., 121, 12018 (1999).
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(1999)
J. Am. Chem. Soc.
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Kobayashi, N.1
Higashi, R.2
Titeca, B.C.3
Lamote, F.4
Ceulemans, A.5
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