-
1
-
-
0003548222
-
-
VCH: New York
-
(a) Selective Hydrocarbon Activation, Principles and Progress; Davies, J. A., Watson, P. L., Liebman, J. F., Greenberg, A., Eds.; VCH: New York, 1990.
-
(1990)
Selective Hydrocarbon Activation, Principles and Progress
-
-
Davies, J.A.1
Watson, P.L.2
Liebman, J.F.3
Greenberg, A.4
-
12
-
-
33845560568
-
-
Groves, J. T.; Nemo, T. E.; Myers, R. S. J. Am. Chem. Soc. 1979, 101, 1032.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 1032
-
-
Groves, J.T.1
Nemo, T.E.2
Myers, R.S.3
-
13
-
-
0000098576
-
-
(a) Moyer, B. A.; Thompson, M. S.; Meyer, T. J. J. Am. Chem. Soc. 1980, 102, 2310.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 2310
-
-
Moyer, B.A.1
Thompson, M.S.2
Meyer, T.J.3
-
21
-
-
33644973782
-
-
Ishii, Y.; Yamawaiki, K.; Yoshida, T.; Ura, T.; Ogawa, M. J. Org. Chem. 1987, 52, 1868.
-
(1987)
J. Org. Chem.
, vol.52
, pp. 1868
-
-
Ishii, Y.1
Yamawaiki, K.2
Yoshida, T.3
Ura, T.4
Ogawa, M.5
-
23
-
-
0000710115
-
-
and references therein
-
(b) Lee, G. L.; Chen, T. J. Org. Chem. 1991, 56, 5341 and references therein.
-
(1991)
J. Org. Chem.
, vol.56
, pp. 5341
-
-
Lee, G.L.1
Chen, T.2
-
27
-
-
0008701859
-
-
(d) Audette, R. J.; Quail, J. W.; Smith, P. J. J. Chem. Soc., Chem. Commun. 1973, 38.
-
(1973)
J. Chem. Soc., Chem. Commun.
, pp. 38
-
-
Audette, R.J.1
Quail, J.W.2
Smith, P.J.3
-
29
-
-
0001179214
-
-
(b) Coats, R. M.; Senter, P. D.; Baker, W. R. J. Org. Chem. 1982, 47, 3597.
-
(1982)
J. Org. Chem.
, vol.47
, pp. 3597
-
-
Coats, R.M.1
Senter, P.D.2
Baker, W.R.3
-
30
-
-
5344280762
-
-
(c) Gopelan, B.; Larsen, S. D.; Siret, P.; Cras, J. L. J. Am. Chem. Soc. 1978, 100, 8034.
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 8034
-
-
Gopelan, B.1
Larsen, S.D.2
Siret, P.3
Cras, J.L.4
-
31
-
-
5344241487
-
-
Trahanovsky, W. S., Ed., Academic Press: New York
-
(a) Lee, D. G. In Oxidation in Organic Chemistry; Trahanovsky, W. S., Ed., Academic Press: New York, 1973; Part B.
-
(1973)
Oxidation in Organic Chemistry
, Issue.PART B
-
-
Lee, D.G.1
-
33
-
-
5344238499
-
-
In ref 2d
-
(a) Singh, H. K. In ref 2d.
-
-
-
Singh, H.K.1
-
34
-
-
0028137987
-
-
Some representive work of the semiempirical studies can be found from the references of this paper
-
(a) Cundari, T. R.; Conry, R. R.; Spaltenstein, E.; Critchlow, S. C.; Hall, K. A.; Tahmassebi, S. K.; Mayer, J. M. Organometallics 1994, 13, 322. Some representive work of the semiempirical studies can be found from the references of this paper.
-
(1994)
Organometallics
, vol.13
, pp. 322
-
-
Cundari, T.R.1
Conry, R.R.2
Spaltenstein, E.3
Critchlow, S.C.4
Hall, K.A.5
Tahmassebi, S.K.6
Mayer, J.M.7
-
35
-
-
0000086866
-
-
(b) Benson, M. T.; Cundari, T. R.; Lim, S. J.; Nguyen, H. D.; Pierce-Beaver, K. J. Am. Chem. Soc. 1994, 117, 3955.
-
(1994)
J. Am. Chem. Soc.
, vol.117
, pp. 3955
-
-
Benson, M.T.1
Cundari, T.R.2
Lim, S.J.3
Nguyen, H.D.4
Pierce-Beaver, K.5
-
36
-
-
0001041079
-
-
and references therein
-
Russo, T. V.; Martin, R. L.; Hay, P. J.; Rappé, A. K. J. Chem. Phys. 1995, 102, 9315 and references therein.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 9315
-
-
Russo, T.V.1
Martin, R.L.2
Hay, P.J.3
Rappé, A.K.4
-
40
-
-
0003993379
-
-
Truhlar, D. G., Ed.; Plenum: New York
-
(c) Rappé, A. K.; Goddard, W. A., III. In Potential Energy Surfaces and Dynamics Calculations; Truhlar, D. G., Ed.; Plenum: New York, 1981.
-
(1981)
Potential Energy Surfaces and Dynamics Calculations
-
-
Rappé, A.K.1
Goddard III, W.A.2
-
44
-
-
0001206931
-
-
(a) Deng, L.; Ziegler, T.; Fan, L. J. Chem. Phys. 1993, 99, 3823.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 3823
-
-
Deng, L.1
Ziegler, T.2
Fan, L.3
-
46
-
-
2842520383
-
-
(c) Deng, L.; Branchadell, V.; Ziegler, T. J. Am. Chem. Soc. 1994, 116, 10645.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10645
-
-
Deng, L.1
Branchadell, V.2
Ziegler, T.3
-
48
-
-
0038023343
-
-
Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
-
(1973)
Chem. Phys.
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
49
-
-
0004124784
-
-
te Riele, H. J. J., Dekker, T. J., van de Vorst, H. A., Eds.; Elsevier: Amsterdam
-
Ravenek, W. In Algorithms and Applications on Vector and Parallel Computers; te Riele, H. J. J., Dekker, T. J., van de Vorst, H. A., Eds.; Elsevier: Amsterdam, 1987.
-
(1987)
Algorithms and Applications on Vector and Parallel Computers
-
-
Ravenek, W.1
-
50
-
-
84990642429
-
-
(a) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1987, 33, 87.
-
(1987)
Int. J. Quantum Chem.
, vol.33
, pp. 87
-
-
Boerrigter, P.M.1
Te Velde, G.2
Baerends, E.J.3
-
52
-
-
49049148107
-
-
(a) Snijders, G. J.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483.
-
(1982)
At. Nucl. Data Tables
, vol.26
, pp. 483
-
-
Snijders, G.J.1
Baerends, E.J.2
Vernooijs, P.3
-
56
-
-
0000216001
-
-
Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
62
-
-
84990672948
-
-
Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum Chem. Symp. 1988, 22, 173.
-
(1988)
Int. J. Quantum Chem. Symp.
, vol.22
, pp. 173
-
-
Fan, L.1
Versluis, L.2
Ziegler, T.3
Baerends, E.J.4
Ravenek, W.5
-
63
-
-
0000424007
-
-
(a) Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1978, 36, 1789.
-
(1978)
Mol. Phys.
, vol.36
, pp. 1789
-
-
Snijders, J.G.1
Baerends, E.J.2
Ros, P.3
-
64
-
-
30244483094
-
-
(b) Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1979, 38, 1909.
-
(1979)
Mol. Phys.
, vol.38
, pp. 1909
-
-
Snijders, J.G.1
Baerends, E.J.2
Ros, P.3
-
66
-
-
0003423228
-
-
Metal-Ligand Interactions: from Atoms, to Clusters, to surfaces; Salahub, D. R., Russo, N., Eds.; Kluwer Academic: Dordrecht, The Netherlands
-
(b) Ziegler, T. In Metal-Ligand Interactions: from Atoms, to Clusters, to surfaces; Salahub, D. R., Russo, N., Eds.; NATO ASI Series C378; Kluwer Academic: Dordrecht, The Netherlands, 1992.
-
(1992)
NATO ASI Series C378
-
-
Ziegler, T.1
-
68
-
-
5344230945
-
-
We have chosen the HF-ECP results of Cundari et al. for comparison, because they employed a better basis set than Russo et al. did
-
We have chosen the HF-ECP results of Cundari et al. for comparison, because they employed a better basis set than Russo et al. did.
-
-
-
-
69
-
-
5344224334
-
-
(a) Chavant, C.; Daran, J. C.; Jeannin, Y.; Constant, C.; Marancho, R. Acta Crystallogr., Ser. B 1975, 31, 1828.
-
(1975)
Acta Crystallogr., Ser. B
, vol.31
, pp. 1828
-
-
Chavant, C.1
Daran, J.C.2
Jeannin, Y.3
Constant, C.4
Marancho, R.5
-
73
-
-
36849138465
-
-
Lotspeich, J. F.; Javan, A.; Englebrecht, A. J. Chem. Phys. 1959, 31, 633.
-
(1959)
J. Chem. Phys.
, vol.31
, pp. 633
-
-
Lotspeich, J.F.1
Javan, A.2
Englebrecht, A.3
-
82
-
-
33947477317
-
-
Brownell, R.; Leo, A.; Chang, Y. W.; Westheimer, F. H. J. Am. Chem. Soc. 1962, 82, 406.
-
(1962)
J. Am. Chem. Soc.
, vol.82
, pp. 406
-
-
Brownell, R.1
Leo, A.2
Chang, Y.W.3
Westheimer, F.H.4
-
83
-
-
9344219514
-
-
(a) Schwarz, W. H. E.; van Wezenbeek, E. M.; Baerends, E. J.; Snijders, G. J. J. J. Phys. B 1989, 22, 1515.
-
(1989)
J. Phys. B
, vol.22
, pp. 1515
-
-
Schwarz, W.H.E.1
Van Wezenbeek, E.M.2
Baerends, E.J.3
Snijders, G.J.J.4
-
84
-
-
0004101311
-
-
Salahub, D. R., Zerner, M. C., Eds.; American Chemical Society: Washington, DC
-
(b) Ziegler, T.; Snijders, J. G.; Baerends, E. J. In The Challenge of d and f Electrons; Salahub, D. R., Zerner, M. C., Eds.; American Chemical Society: Washington, DC, 1989.
-
(1989)
The Challenge of D and F Electrons
-
-
Ziegler, T.1
Snijders, J.G.2
Baerends, E.J.3
-
85
-
-
0004557178
-
-
(a) Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 486.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 486
-
-
Li, J.1
Schreckenbach, G.2
Ziegler, T.3
-
87
-
-
0000769188
-
-
(c) Li, J.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1994, 98, 4838.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 4838
-
-
Li, J.1
Schreckenbach, G.2
Ziegler, T.3
|