-
6
-
-
84913414021
-
-
For example, see ref 1 and: (a) Coppens, P.; Guru Row, T. N.; Leung, P.; Stevens, E. D.; Becker, P. J.; Yong, Y. W. Acta Crystallogr. 1979, A35, 63. (b) Stewart, R. F. J. Chem. Phys. 1972, 57, 1664. (c) Moss, G.; Feil, D. Acta Crystallogr. 1981, A37, 414. (d) Stevens, E. D.; Delucia, M. L.; Coppens, P. Inorg. Chem. 1980, 19, 813. (e) Spackman, M. A.; Weber, H.-P.; Craven, B. M. J. Am. Chem. Soc. 1988, 110, 775. (f) He, X. M.; Swaminathan, S.; Craven, B. M.; McMullan, R. K. Acta Crystallogr. 1988, B44, 271.
-
(1979)
Acta Crystallogr.
, vol.A35
, pp. 63
-
-
Coppens, P.1
Guru Row, T.N.2
Leung, P.3
Stevens, E.D.4
Becker, P.J.5
Yong, Y.W.6
-
7
-
-
0000705490
-
-
For example, see ref 1 and: (a) Coppens, P.; Guru Row, T. N.; Leung, P.; Stevens, E. D.; Becker, P. J.; Yong, Y. W. Acta Crystallogr. 1979, A35, 63. (b) Stewart, R. F. J. Chem. Phys. 1972, 57, 1664. (c) Moss, G.; Feil, D. Acta Crystallogr. 1981, A37, 414. (d) Stevens, E. D.; Delucia, M. L.; Coppens, P. Inorg. Chem. 1980, 19, 813. (e) Spackman, M. A.; Weber, H.-P.; Craven, B. M. J. Am. Chem. Soc. 1988, 110, 775. (f) He, X. M.; Swaminathan, S.; Craven, B. M.; McMullan, R. K. Acta Crystallogr. 1988, B44, 271.
-
(1972)
J. Chem. Phys.
, vol.57
, pp. 1664
-
-
Stewart, R.F.1
-
8
-
-
0042966880
-
-
For example, see ref 1 and: (a) Coppens, P.; Guru Row, T. N.; Leung, P.; Stevens, E. D.; Becker, P. J.; Yong, Y. W. Acta Crystallogr. 1979, A35, 63. (b) Stewart, R. F. J. Chem. Phys. 1972, 57, 1664. (c) Moss, G.; Feil, D. Acta Crystallogr. 1981, A37, 414. (d) Stevens, E. D.; Delucia, M. L.; Coppens, P. Inorg. Chem. 1980, 19, 813. (e) Spackman, M. A.; Weber, H.-P.; Craven, B. M. J. Am. Chem. Soc. 1988, 110, 775. (f) He, X. M.; Swaminathan, S.; Craven, B. M.; McMullan, R. K. Acta Crystallogr. 1988, B44, 271.
-
(1981)
Acta Crystallogr.
, vol.A37
, pp. 414
-
-
Moss, G.1
Feil, D.2
-
9
-
-
33847087196
-
-
For example, see ref 1 and: (a) Coppens, P.; Guru Row, T. N.; Leung, P.; Stevens, E. D.; Becker, P. J.; Yong, Y. W. Acta Crystallogr. 1979, A35, 63. (b) Stewart, R. F. J. Chem. Phys. 1972, 57, 1664. (c) Moss, G.; Feil, D. Acta Crystallogr. 1981, A37, 414. (d) Stevens, E. D.; Delucia, M. L.; Coppens, P. Inorg. Chem. 1980, 19, 813. (e) Spackman, M. A.; Weber, H.-P.; Craven, B. M. J. Am. Chem. Soc. 1988, 110, 775. (f) He, X. M.; Swaminathan, S.; Craven, B. M.; McMullan, R. K. Acta Crystallogr. 1988, B44, 271.
-
(1980)
Inorg. Chem.
, vol.19
, pp. 813
-
-
Stevens, E.D.1
Delucia, M.L.2
Coppens, P.3
-
10
-
-
33845279332
-
-
For example, see ref 1 and: (a) Coppens, P.; Guru Row, T. N.; Leung, P.; Stevens, E. D.; Becker, P. J.; Yong, Y. W. Acta Crystallogr. 1979, A35, 63. (b) Stewart, R. F. J. Chem. Phys. 1972, 57, 1664. (c) Moss, G.; Feil, D. Acta Crystallogr. 1981, A37, 414. (d) Stevens, E. D.; Delucia, M. L.; Coppens, P. Inorg. Chem. 1980, 19, 813. (e) Spackman, M. A.; Weber, H.-P.; Craven, B. M. J. Am. Chem. Soc. 1988, 110, 775. (f) He, X. M.; Swaminathan, S.; Craven, B. M.; McMullan, R. K. Acta Crystallogr. 1988, B44, 271.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 775
-
-
Spackman, M.A.1
Weber, H.-P.2
Craven, B.M.3
-
11
-
-
0007278330
-
-
For example, see ref 1 and: (a) Coppens, P.; Guru Row, T. N.; Leung, P.; Stevens, E. D.; Becker, P. J.; Yong, Y. W. Acta Crystallogr. 1979, A35, 63. (b) Stewart, R. F. J. Chem. Phys. 1972, 57, 1664. (c) Moss, G.; Feil, D. Acta Crystallogr. 1981, A37, 414. (d) Stevens, E. D.; Delucia, M. L.; Coppens, P. Inorg. Chem. 1980, 19, 813. (e) Spackman, M. A.; Weber, H.-P.; Craven, B. M. J. Am. Chem. Soc. 1988, 110, 775. (f) He, X. M.; Swaminathan, S.; Craven, B. M.; McMullan, R. K. Acta Crystallogr. 1988, B44, 271.
-
(1988)
Acta Crystallogr.
, vol.B44
, pp. 271
-
-
He, X.M.1
Swaminathan, S.2
Craven, B.M.3
McMullan, R.K.4
-
12
-
-
0004157499
-
-
International Series of Monographs in Chemistry 22; Oxford University Press: Oxford
-
(a) Bader, R. F. W. Atoms in Molecules: A Quantum Theory; International Series of Monographs in Chemistry 22; Oxford University Press: Oxford, 1990.
-
(1990)
Atoms in Molecules: A Quantum Theory
-
-
Bader, R.F.W.1
-
14
-
-
26744439090
-
-
References 5 and 6 report charge density studies using CCD area detectors based upon synchrotron and sealed-tube X-ray sources, respectively, (a) Korizánsky, T.; Flaig, R.; Zobel, D.; Krane, H.-G.; Morgenroth, W.; Luger, P. Science 1998, 279, 356. (b) Graafsma, H.; Svensson, S. O.; Kvick, Å. J. Appl. Crystallogr. 1997, 30, 957.
-
(1998)
Science
, vol.279
, pp. 356
-
-
Korizánsky, T.1
Flaig, R.2
Zobel, D.3
Krane, H.-G.4
Morgenroth, W.5
Luger, P.6
-
15
-
-
0001701558
-
-
References 5 and 6 report charge density studies using CCD area detectors based upon synchrotron and sealed-tube X-ray sources, respectively, (a) Korizánsky, T.; Flaig, R.; Zobel, D.; Krane, H.-G.; Morgenroth, W.; Luger, P. Science 1998, 279, 356. (b) Graafsma, H.; Svensson, S. O.; Kvick, Å. J. Appl. Crystallogr. 1997, 30, 957.
-
(1997)
J. Appl. Crystallogr.
, vol.30
, pp. 957
-
-
Graafsma, H.1
Svensson, S.O.2
Kvick, Å.3
-
16
-
-
0032564853
-
-
(a) Macchi, P.; Proserpio, D. M.; Sironi, A. J. Am. Chem. Soc. 1998, 120, 1447.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 1447
-
-
Macchi, P.1
Proserpio, D.M.2
Sironi, A.3
-
18
-
-
0002305552
-
-
The feasibility of charge density studies using imaging plate area detectors has also been discussed; see: Bolotovsky, R.; Darovsky, A.; Kezerashviii, V.; Coppens, P. J. Synch. Rad. 1995, 2, 181.
-
(1995)
J. Synch. Rad.
, vol.2
, pp. 181
-
-
Bolotovsky, R.1
Darovsky, A.2
Kezerashviii, V.3
Coppens, P.4
-
19
-
-
84985595060
-
-
For example, see: Angermund, K.; Claus, K. H.; Goddard, R.; Krüger, C. Angew. Chem., Int. Ed. Engl. 1985, 24, 237.
-
(1985)
Angew. Chem., Int. Ed. Engl.
, vol.24
, pp. 237
-
-
Angermund, K.1
Claus, K.H.2
Goddard, R.3
Krüger, C.4
-
20
-
-
0003476048
-
-
Ph.D. Thesis, Department of Chemistry, McMaster University, Hamilton, Ontario, Canada
-
(a) MacDougall, P. J. The Laplacian of the Electronic Charge Distribution, Ph.D. Thesis, Department of Chemistry, McMaster University, Hamilton, Ontario, Canada, 1989.
-
(1989)
The Laplacian of the Electronic Charge Distribution
-
-
MacDougall, P.J.1
-
21
-
-
0000537209
-
-
(b) MacDougall, P. J.; Hall, M. B.; Bader, R. F. W.; Cheeseman, J. Can. J. Chem. 1989, 67, 1842.
-
(1989)
Can. J. Chem.
, vol.67
, pp. 1842
-
-
MacDougall, P.J.1
Hall, M.B.2
Bader, R.F.W.3
Cheeseman, J.4
-
23
-
-
0042066839
-
-
(d) Bo, C.; Poblet, J. M.; Benard, M. Chem. Phys. Lett. 1990, 169, 89.
-
(1990)
Chem. Phys. Lett.
, vol.169
, pp. 89
-
-
Bo, C.1
Poblet, J.M.2
Benard, M.3
-
24
-
-
0001215771
-
-
(e) Low, A. A.; Kunze, K. L.; MacDougall, P. J.; Hall, M. B. Inorg. Chem. 1991, 30, 1079
-
(1991)
Inorg. Chem.
, vol.30
, pp. 1079
-
-
Low, A.A.1
Kunze, K.L.2
MacDougall, P.J.3
Hall, M.B.4
-
26
-
-
33751158191
-
-
(g) Neuhaus, A.; Veldkamp, A.; Frenking, G. Inorg. Chem. 1994, 33, 5278.
-
(1994)
Inorg. Chem.
, vol.33
, pp. 5278
-
-
Neuhaus, A.1
Veldkamp, A.2
Frenking, G.3
-
28
-
-
0000687340
-
-
(i) Gillespie, R. J.; Bytheway, I.; Tang, T.-H.; Bader, R. F. W. Inorg. Chem. 1996, 35, 3954.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 3954
-
-
Gillespie, R.J.1
Bytheway, I.2
Tang, T.-H.3
Bader, R.F.W.4
-
29
-
-
0542393565
-
-
Private communication
-
(j) MacDougall, P. J. Private communication.
-
-
-
MacDougall, P.J.1
-
38
-
-
0001129827
-
-
(i) Barton, D. H.; Hall, M. B.; Lin, Z.; Parekh, S. I.; Reibenspies, J. J. Am. Chem. Soc. 1993, 115, 5056.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5056
-
-
Barton, D.H.1
Hall, M.B.2
Lin, Z.3
Parekh, S.I.4
Reibenspies, J.5
-
40
-
-
0030197792
-
-
(k) Hertwig, R. H.; Koch, W.; Schröder, D.; Schwarz, H.; Hrušák, J.; Schwerdtfeger, P. J. Phys. Chem. 1996, 100, 12253.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 12253
-
-
Hertwig, R.H.1
Koch, W.2
Schröder, D.3
Schwarz, H.4
Hrušák, J.5
Schwerdtfeger, P.6
-
41
-
-
85088075989
-
-
note
-
7d
-
-
-
-
48
-
-
0003487210
-
-
University Science Books; Mill Valley, CA
-
(a) Collman, J. P.; Hegedus, L. S.; Norton, J. R.; Finke, R. G. Principles and Applications of Organotransition Metal Chemistry; University Science Books; Mill Valley, CA, 1987.
-
(1987)
Principles and Applications of Organotransition Metal Chemistry
-
-
Collman, J.P.1
Hegedus, L.S.2
Norton, J.R.3
Finke, R.G.4
-
50
-
-
0000303567
-
-
(a) Crabtree, R. H.; Siegbahn, P. E. M.; Eisenstein, O.; Rheingold, A. L.; Koetzle, T. F. Acc. Chem. Res. 1996, 29, 348.
-
(1996)
Acc. Chem. Res.
, vol.29
, pp. 348
-
-
Crabtree, R.H.1
Siegbahn, P.E.M.2
Eisenstein, O.3
Rheingold, A.L.4
Koetzle, T.F.5
-
51
-
-
0002989725
-
-
(b) Richardson, T. B.; Koetzle, T. F.; Crabtree, R. H. Inorg. Chim. Acta, 1996, 250, 69.
-
(1996)
Inorg. Chim. Acta
, vol.250
, pp. 69
-
-
Richardson, T.B.1
Koetzle, T.F.2
Crabtree, R.H.3
-
53
-
-
78651252148
-
-
Hieber, W.; Faulhaber, G.; Theubert, F. Z. Anorg. Allg. Chem. 1962, 314, 125.
-
(1962)
Z. Anorg. Allg. Chem.
, vol.314
, pp. 125
-
-
Hieber, W.1
Faulhaber, G.2
Theubert, F.3
-
54
-
-
0000823903
-
-
McMullan, R. K.; Epstein, J.; Ruble, J. R.; Craven, B. M. Acta Crystallogr. 1979, B35, 688.
-
(1979)
Acta Crystallogr.
, vol.B35
, pp. 688
-
-
McMullan, R.K.1
Epstein, J.2
Ruble, J.R.3
Craven, B.M.4
-
57
-
-
0542417227
-
-
Siemens Analytical X-ray, Inc.: Madison, WI
-
SAINT, Version 4.036; Siemens Analytical X-ray, Inc.: Madison, WI, 1995.
-
(1995)
SAINT, Version 4.036
-
-
-
61
-
-
0004263016
-
-
Report UUIC-B13-4-05; Institute of Chemistry, University of Uppsala: Uppsala, Sweden, modified Brookhaven National Laboratory, 1983
-
Lundgren, J.-O. UPALS Crystallographic Computer Programs; Report UUIC-B13-4-05; Institute of Chemistry, University of Uppsala: Uppsala, Sweden, 1982 (modified Brookhaven National Laboratory, 1983).
-
(1982)
UPALS Crystallographic Computer Programs
-
-
Lundgren, J.-O.1
-
65
-
-
0000801147
-
-
Holladay, A.; Leung, P. C.; Coppens, P. Acta Crystallogr. 1983, A39, 377.
-
(1983)
Acta Crystallogr.
, vol.A39
, pp. 377
-
-
Holladay, A.1
Leung, P.C.2
Coppens, P.3
-
68
-
-
0001204477
-
-
Iversen, B. B.; Larsen, F. K.; Figgis, B. N.; Reynolds, P. A.; Schultz, A. J. Acta Crystallogr. 1996, B52, 923.
-
(1996)
Acta Crystallogr.
, vol.B52
, pp. 923
-
-
Iversen, B.B.1
Larsen, F.K.2
Figgis, B.N.3
Reynolds, P.A.4
Schultz, A.J.5
-
69
-
-
0038551662
-
-
5[164.0, 167.4°]: La Placa, S. J.; Hamilton, W. C.; Ibers, J. A.; Davison, A. Inorg. Chem. 1969, 8, 1928.
-
(1969)
Inorg. Chem.
, vol.8
, pp. 1928
-
-
La Placa, S.J.1
Hamilton, W.C.2
Ibers, J.A.3
Davison, A.4
-
70
-
-
0010917775
-
-
2 [150.9°]: Connolly, J. W.; Hatlee, M. J.; Cowley, A. H.; Sharp, P. R. Polyhedron 1991, 10, 841.
-
(1991)
Polyhedron
, vol.10
, pp. 841
-
-
Connolly, J.W.1
Hatlee, M.J.2
Cowley, A.H.3
Sharp, P.R.4
-
71
-
-
0001702313
-
-
2 [153.7°]: Peters, J. C.; Hillhouse, G. L.; Rheingold, A. L. Polyhedron 1994, 13, 1741.
-
(1994)
Polyhedron
, vol.13
, pp. 1741
-
-
Peters, J.C.1
Hillhouse, G.L.2
Rheingold, A.L.3
-
72
-
-
0012332058
-
-
2 [158.5°]: Haryakawa, H.; Nakayama, H.; Kobayashi, A.; Sasaki, Y. Bull. Chem. Soc. Jpn. 1978, 51, 2041.
-
(1978)
Bull. Chem. Soc. Jpn.
, vol.51
, pp. 2041
-
-
Haryakawa, H.1
Nakayama, H.2
Kobayashi, A.3
Sasaki, Y.4
-
74
-
-
85088076386
-
-
note
-
32b Angles exceeding 180° refer to carbonyl groups oriented away from the halogen.
-
-
-
-
77
-
-
85088079047
-
-
note
-
33a
-
-
-
-
80
-
-
0042590936
-
-
(c) Chen, H.-W.; Jolly, W. L.; Kopf, J.; Lee, T. H. J. Am. Chem. Soc. 1979, 101, 2607.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 2607
-
-
Chen, H.-W.1
Jolly, W.L.2
Kopf, J.3
Lee, T.H.4
-
81
-
-
85088077443
-
-
note
-
35b
-
-
-
-
84
-
-
33845279332
-
-
For example, see: Spackman, M. A.; Weber, H.-P.; Craven, B. M. J. Am. Chem. Soc. 1988, 110, 775.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 775
-
-
Spackman, M.A.1
Weber, H.-P.2
Craven, B.M.3
-
85
-
-
0001638907
-
-
For example, see: Howard, S. T.; Hursthouse, M. B.; Lehmann, C. W.; Mallinson, P. R.; Frampton, C. S. J. Chem. Phys. 1992, 97, 5616.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 5616
-
-
Howard, S.T.1
Hursthouse, M.B.2
Lehmann, C.W.3
Mallinson, P.R.4
Frampton, C.S.5
-
86
-
-
19944425329
-
-
Stewart, R. F.; Davidson, E. R.; Simpson, W. T. J. Chem. Phys. 1965, 42, 3175.
-
(1965)
J. Chem. Phys.
, vol.42
, pp. 3175
-
-
Stewart, R.F.1
Davidson, E.R.2
Simpson, W.T.3
-
89
-
-
0001984936
-
-
(a) Martin, M.; Rees, B.; Mitschler, A. Acta Crystallogr. 1982, B38, 6.
-
(1982)
Acta Crystallogr.
, vol.B38
, pp. 6
-
-
Martin, M.1
Rees, B.2
Mitschler, A.3
-
90
-
-
0000206213
-
-
(b) Rosa, A.; Ricciardi, G.; Baerends, E. J.; Stukens, D. J. Inorg. Chem. 1995, 34, 3425.
-
(1995)
Inorg. Chem.
, vol.34
, pp. 3425
-
-
Rosa, A.1
Ricciardi, G.2
Baerends, E.J.3
Stukens, D.J.4
-
91
-
-
85088078601
-
-
note
-
43b-d
-
-
-
-
94
-
-
84985071738
-
-
(d) Dunitz, J. D.; Schweizer, W. B.; Seiler, P. Helv. Chim. Acta 1983, 66, 123 & 134.
-
(1983)
Helv. Chim. Acta
, vol.66
, pp. 123
-
-
Dunitz, J.D.1
Schweizer, W.B.2
Seiler, P.3
-
97
-
-
0542393567
-
-
note
-
Principal curvatures refer to the eigenvalues of the diagonalized matrix of second derivatives of ρ at the CP.
-
-
-
-
98
-
-
0001701231
-
-
(a) Cioslowski, J.; Mixon, S. T.; Edwards, W. D. J. Am. Chem. Soc. 1991, 113, 1083.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 1083
-
-
Cioslowski, J.1
Mixon, S.T.2
Edwards, W.D.3
-
101
-
-
0029387912
-
-
(d) Cioslowski, J.; Edgington, L.; Stelanov, B. B. J. Am. Chem. Soc. 1995, 117, 10381.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 10381
-
-
Cioslowski, J.1
Edgington, L.2
Stelanov, B.B.3
-
104
-
-
85088077108
-
-
note
-
2ρ (opposite sign!) in marked disagreement with other determinations.
-
-
-
-
106
-
-
0031100257
-
-
(b) Aray, Y.; Rodriguez, J.; Lopez-Boada, R. J. Phys. Chem. 1997, 101, 2178.
-
(1997)
J. Phys. Chem.
, vol.101
, pp. 2178
-
-
Aray, Y.1
Rodriguez, J.2
Lopez-Boada, R.3
-
107
-
-
0000010511
-
-
Jonas, V.; Frenking, G.; Reetz, M. T. J. Am. Chem. Soc. 1994, 116, 8741.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 8741
-
-
Jonas, V.1
Frenking, G.2
Reetz, M.T.3
-
108
-
-
0542417231
-
-
note
-
Exact quantitative agreement should not be expected, not least because of the chemical differences between molecular CO and a carbonyl ligand (vide infra).
-
-
-
-
109
-
-
85088076943
-
-
note
-
53b
-
-
-
-
113
-
-
0542441168
-
-
note
-
2ρ in this region,
-
-
-
|