-
1
-
-
27644437191
-
-
Nguyen, T.; Sutton, A. D.; Brynda, S.; Fettinger, J. C.; Long, G. J.; Power, P. P. Science 2005, 310, 844.
-
(2005)
Science
, vol.310
, pp. 844
-
-
Nguyen, T.1
Sutton, A.D.2
Brynda, S.3
Fettinger, J.C.4
Long, G.J.5
Power, P.P.6
-
2
-
-
0141757432
-
-
Pu, L. H.; Phillips, A. D.; Richards, A. F.; Stender, M.; Simons, R. S.; Olmstead, M. M.; Power, P. P. J. Am. Chem. Soc. 2003, 125, 11626.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 11626
-
-
Pu, L.H.1
Phillips, A.D.2
Richards, A.F.3
Stender, M.4
Simons, R.S.5
Olmstead, M.M.6
Power, P.P.7
-
8
-
-
33744936659
-
-
Cotton, F. A., Murrillo, C. A., Walton, R. A., Eds.: Springer Science and Business Media: New York
-
Cotton, F. A. In Multiple Bonds between Metal Atoms: Cotton, F. A., Murrillo, C. A., Walton, R. A., Eds.: Springer Science and Business Media: New York, 2005; p 707.
-
(2005)
Multiple Bonds between Metal Atoms
, pp. 707
-
-
Cotton, F.A.1
-
9
-
-
33744943900
-
-
note
-
We wish to distinguish "shared" electrons of significant two-center (2c) bonding from "unshared" electrons of primarily one-center (1c) nonbonding character. Paired electrons of the latter type are merely identified as "antiferromagnetically coupled nonbonded (diradical) pairs". Although a sharp distinction between 2c bond and 1c lone-particle character is somewhat arbitrary, the NBO criterion (>5% amplitude at each center for a 2c bond) usually draws this distinction in a chemically reasonable way.
-
-
-
-
10
-
-
0011083499
-
-
Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
11
-
-
36549094737
-
-
Reed, A. E.; Weinhold, F.; Curtiss, L. A.; Pochatko, D. J. J. Chem. Phys. 1986, 84, 5687.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 5687
-
-
Reed, A.E.1
Weinhold, F.2
Curtiss, L.A.3
Pochatko, D.J.4
-
15
-
-
15044348102
-
-
Glendening, E. D.; Badenhoop, J. K.; Weinhold, F. J. Comput. Chem. 1998, 19, 628.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 628
-
-
Glendening, E.D.1
Badenhoop, J.K.2
Weinhold, F.3
-
16
-
-
0000249588
-
-
Feldgus, S.; Landis, C. R.; Glendening, E. D.; Weinhold, F. J. Comput. Chem. 2000, 21, 411.
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 411
-
-
Feldgus, S.1
Landis, C.R.2
Glendening, E.D.3
Weinhold, F.4
-
20
-
-
0032481649
-
-
Cotton, F. A.; Cowley, A. H.; Feng, X. J. J. Am. Chem. Soc. 1998, 120, 1795.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 1795
-
-
Cotton, F.A.1
Cowley, A.H.2
Feng, X.J.3
-
21
-
-
0000721194
-
-
Xie, Y. M.; Schaefer, H. F.; Robinson, G. H. Chem. Phys. Lett. 2000, 317, 174.
-
(2000)
Chem. Phys. Lett.
, vol.317
, pp. 174
-
-
Xie, Y.M.1
Schaefer, H.F.2
Robinson, G.H.3
-
22
-
-
0032557218
-
-
Xie, J. M.; Grev, R. S.; Gu, J. D.; Schaefer, H. F.; Schleyer, P. V.; Su, J. R.; Li, X. W.; Robinson, G. H. J. Am. Chem. Soc. 1998, 120, 3773.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3773
-
-
Xie, J.M.1
Grev, R.S.2
Gu, J.D.3
Schaefer, H.F.4
Schleyer, P.V.5
Su, J.R.6
Li, X.W.7
Robinson, G.H.8
-
23
-
-
0001112088
-
-
Nagase, S.; Kobayashi, K.; Takagi, N. J. Organomet. Chem. 2000, 611, 264.
-
(2000)
J. Organomet. Chem.
, vol.611
, pp. 264
-
-
Nagase, S.1
Kobayashi, K.2
Takagi, N.3
-
24
-
-
0034639901
-
-
Pu, L. H.; Twamley, B.; Power, P. P. J. Am. Chem. Soc. 2000, 122, 3524.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 3524
-
-
Pu, L.H.1
Twamley, B.2
Power, P.P.3
-
25
-
-
0001094755
-
-
Chen, Y.; Hartmann, M.; Diedenhofen, M.; Frenkina, G. Angew. Chem., Int. Ed. 2001, 40, 2052.
-
(2001)
Angew. Chem., Int. Ed.
, vol.40
, pp. 2052
-
-
Chen, Y.1
Hartmann, M.2
Diedenhofen, M.3
Frenkina, G.4
-
27
-
-
0035813935
-
-
Danovich, D.; Ogliaro, F.; Karni, M.; Apeloig, Y.; Cooper, D. L.; Shaik, S. Angew. Chem., Int. Ed. 2001, 40, 4023.
-
(2001)
Angew. Chem., Int. Ed.
, vol.40
, pp. 4023
-
-
Danovich, D.1
Ogliaro, F.2
Karni, M.3
Apeloig, Y.4
Cooper, D.L.5
Shaik, S.6
-
29
-
-
0000201312
-
-
Fink, W. H.; Power, P. P.; Allen, T. L. Inorg. Chem. 1997, 36, 1431.
-
(1997)
Inorg. Chem.
, vol.36
, pp. 1431
-
-
Fink, W.H.1
Power, P.P.2
Allen, T.L.3
-
30
-
-
0000509747
-
-
Allen, T. L.; Fink, W. H.; Power, P. P. J. Chem. Soc., Dalton Trans. 2000, 407.
-
(2000)
J. Chem. Soc., Dalton Trans.
, pp. 407
-
-
Allen, T.L.1
Fink, W.H.2
Power, P.P.3
-
31
-
-
18244396953
-
-
Lein, M.; Krapp, A.; Frenking, G. J. Am. Chem. Soc. 2005, 127, 6290.
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 6290
-
-
Lein, M.1
Krapp, A.2
Frenking, G.3
-
33
-
-
37049104831
-
-
Davidson, P. J.; Harris, D. H.; Lappert, M. F. J. Chem. Soc., Dalton Trans. 1976, 2268.
-
(1976)
J. Chem. Soc., Dalton Trans.
, pp. 2268
-
-
Davidson, P.J.1
Harris, D.H.2
Lappert, M.F.3
-
34
-
-
51149215937
-
-
Goldberg, D. E.; Hitchcock, P. B.; Lappert, M. F.; Thomas, K. M.; Thorne, A. J.; Fjeldberg, T.; Haaland, A.; Schilling, B. E. R. J. Chem. Soc., Dalton Trans. 1986, 2387.
-
(1986)
J. Chem. Soc., Dalton Trans.
, pp. 2387
-
-
Goldberg, D.E.1
Hitchcock, P.B.2
Lappert, M.F.3
Thomas, K.M.4
Thorne, A.J.5
Fjeldberg, T.6
Haaland, A.7
Schilling, B.E.R.8
-
39
-
-
0036025602
-
-
Malcolm, N. O. J.; Gillespie, R. J.; Popelier, P. L. A. J. Chem. Soc., Dalton Trans. 2002, 3333.
-
(2002)
J. Chem. Soc., Dalton Trans.
, pp. 3333
-
-
Malcolm, N.O.J.1
Gillespie, R.J.2
Popelier, P.L.A.3
-
40
-
-
24944449838
-
-
Pignedoli, C. A.; Curioni, A.; Andreoni, W. Chemphyschem 2005, 6, 1795.
-
(2005)
Chemphyschem
, vol.6
, pp. 1795
-
-
Pignedoli, C.A.1
Curioni, A.2
Andreoni, W.3
-
41
-
-
33744946145
-
-
note
-
All computations reported here were performed with the Jaguar 5.5 electronic structure package and the NBO 5.0 program. Unless otherwise stated, electronic structures were computed using the B3LYP functional with the lacv3p++** basis set, including effective core potentials for elements beyond the second period. Following geometry optimizations, vibrational frequencies were computed to assess the nature of the stationary point. Initial guesses for broken-symmetry calculations were generated using the multiplicity and formal charge features for transition metal fragments that are part of the Jaguar code.
-
-
-
-
42
-
-
33744926771
-
-
note
-
IIπ, to indicate unconventional bond orbitals. The first part of the symbol indicates the atomic orbitals used by M to make the bonding hybrid (e.g., s- and p-orbitals), the superscripted symbol evokes a special quality of the orbital (e.g., II represents the tilted orientations of the hybrid with respect to the internuclear axis), and the last symbol represents the most closely related conventional orbital (e.g., π).
-
-
-
-
43
-
-
33744932792
-
-
note
-
Note that the energies of antibonding NBOs, like those of virtual MOs, have problematic physical significance due to the curious "self- repulsion" feature of SCF theory. Nevertheless, these antibond energies are the correct quantities for evaluating perturbative "splittings" of the type considered here.
-
-
-
-
44
-
-
0000762166
-
-
Lundis, C. R.; Cleveland, T.; Firman, T. K. J. Am. Chem. Soc. 1995, 117, 1859.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 1859
-
-
Lundis, C.R.1
Cleveland, T.2
Firman, T.K.3
-
45
-
-
0000249329
-
-
Landis, C. R.; Cleveland, T.; Firman, T. K. Science 1996, 272, 179.
-
(1996)
Science
, vol.272
, pp. 179
-
-
Landis, C.R.1
Cleveland, T.2
Firman, T.K.3
-
47
-
-
0032565067
-
-
Landis, C. R.; Cleveland, T.; Firman, T. K. J. Am. Chem. Soc. 1998, 120, 2641.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 2641
-
-
Landis, C.R.1
Cleveland, T.2
Firman, T.K.3
-
48
-
-
0032481607
-
-
Landis, C. R.; Firman, T. K.; Root, D. M.; Cleveland, T. J. Am. Chem. Soc. 1998, 120, 1842.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 1842
-
-
Landis, C.R.1
Firman, T.K.2
Root, D.M.3
Cleveland, T.4
-
50
-
-
33744915648
-
-
note
-
The normal-valent 12e Lewis-like species will often be modified by coordinate additions, as described later in this section.
-
-
-
-
53
-
-
7544243330
-
-
Gutsev, G. L.; Mochena, M. D.; Jena, P.; Bauschlicher, C. W.; Partridse, H. J. Chem. Phys. 2004, 121, 6785.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 6785
-
-
Gutsev, G.L.1
Mochena, M.D.2
Jena, P.3
Bauschlicher, C.W.4
Partridse, H.5
-
54
-
-
33645912838
-
-
Andersson, K.; Roos, B. O.; Malmqvist, P. A.; Widmark, P. O. Chem. Phys. Lett. 1994, 230, 391.
-
(1994)
Chem. Phys. Lett.
, vol.230
, pp. 391
-
-
Andersson, K.1
Roos, B.O.2
Malmqvist, P.A.3
Widmark, P.O.4
-
56
-
-
19844374745
-
-
Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 4388.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 4388
-
-
Schultz, N.E.1
Zhao, Y.2
Truhlar, D.G.3
-
57
-
-
0034228773
-
-
Barden, C. J.; Rienstra-Kiracofe, J. C.; Schaefer, H. F. J. Chem. Phys. 2000, 113, 690.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 690
-
-
Barden, C.J.1
Rienstra-Kiracofe, J.C.2
Schaefer, H.F.3
-
58
-
-
0001872744
-
-
Dachsel, H.; Harrison, R. J.; Dixon, D. A. J. Phys. Chem. A 1999, 103, 152.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 152
-
-
Dachsel, H.1
Harrison, R.J.2
Dixon, D.A.3
-
59
-
-
10844261743
-
-
Celani, P.; Stoll, H.; Werner, H. J.; Knowles, P. J. Mol. Phys. 2004, 102, 2369.
-
(2004)
Mol. Phys.
, vol.102
, pp. 2369
-
-
Celani, P.1
Stoll, H.2
Werner, H.J.3
Knowles, P.J.4
-
66
-
-
0000736463
-
-
Cotton, F. A.; Curtis, N. F.; Harris, C. B.; Johnson, B. F. G.; Lippard, S. J.; Mague, J. T.; Robinson, W. R.; Wood, J. S. Science 1964, 145, 1305.
-
(1964)
Science
, vol.145
, pp. 1305
-
-
Cotton, F.A.1
Curtis, N.F.2
Harris, C.B.3
Johnson, B.F.G.4
Lippard, S.J.5
Mague, J.T.6
Robinson, W.R.7
Wood, J.S.8
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