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44
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2 as has a survey of C-H· ··Cl hydrogen bonds; see: Aakeröy, C. B.; Evans, T. A.; Seddon, K. R.; Pálinkó, I. New J. Chem. 1999, 23, 145.
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46
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0345954819
-
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C-H⋯Cl-C, R factor ≤0.070 and sigflag <3; C-H⋯ F-C R factor ≤0.060 and sigflag ≤3; C-H⋯Cl-M, R factor ≤0.040 and sigflag <3
-
(a) C-H⋯Cl-C, R factor ≤0.070 and sigflag <3; C-H⋯ F-C R factor ≤0.060 and sigflag ≤3; C-H⋯Cl-M, R factor ≤0.040 and sigflag <3.
-
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50
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0003689963
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GAMESS-UK is a package of ab initio programs written by: Guest, M. F.; van Lenthe, J. H.; Kendrick, J.; Schoffel, K.; Sherwood, P. with contributions from Amos, R. D.; Buenker, R. J.; van Dam, H. J.J.; Dupuis, M.; Handy, N. C.; Hillier, I. H.; Knowles, P. J.; Bonacic-Koutecky, V.; von Niessen, W.; Harrison, R. J.; Rendell, A. P.; Saunders, V. R.; Stone, A. J.; de Vries, A. H. The package is derived from the original GAMESS code of: Program No. QG01 (GAMESS)
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(a) GAMESS-UK is a package of ab initio programs written by: Guest, M. F.; van Lenthe, J. H.; Kendrick, J.; Schoffel, K.; Sherwood, P. with contributions from Amos, R. D.; Buenker, R. J.; van Dam, H. J.J.; Dupuis, M.; Handy, N. C.; Hillier, I. H.; Knowles, P. J.; Bonacic-Koutecky, V.; von Niessen, W.; Harrison, R. J.; Rendell, A. P.; Saunders, V. R.; Stone, A. J.; de Vries, A. H. The package is derived from the original GAMESS code of: Dupuis, M.; Spangler, D.; Wendoloski, J. NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
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(c) Sadlej, A. J. Theor. Chim. Acta 1992, 81, 45 and references therein.
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53
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(d) SBKJC VDZ ECP basis set: Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can. J. Chem. 1992, 70, 612.
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84944675147
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(f) Stuttgart RLC ECP basis set: Bergner, A.; Dolg, M.; Kuechle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431.
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56
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0345954817
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Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information
-
(g) Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
-
-
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-
58
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0345954818
-
-
25 assigns what is almost certainly an unrealistic importance to this single observation. To a lesser extent the same could be said of the smaller spike at 155° in the (O)H⋯Br-M histogram, since this is derived from only two observations
-
25 assigns what is almost certainly an unrealistic importance to this single observation. To a lesser extent the same could be said of the smaller spike at 155° in the (O)H⋯Br-M histogram, since this is derived from only two observations.
-
-
-
-
59
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0042643164
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(a) Arshadi, M.; Yamagni, R. Kebarle, P. J. Phys. Chem. 1970, 74, 1475.
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61
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62
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0347216096
-
-
30b removal of these structures has no effect on the trends in geometry already reported
-
30b removal of these structures has no effect on the trends in geometry already reported,
-
-
-
-
63
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11344284526
-
-
(b) Allen, F. H.; Kennard, O.; Watson, D. G.; Brammer, L.; Orpen, A. G.; Taylor, R. J. Chem. Soc., Perkin Trans. 2 1987, S1.
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64
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0040190589
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Peris, E.; Lee, J. C.; Rambo, J. R.; Eisenstein, O.; Crabtree, R. H. J. Am. Chem. Soc. 1995, 117, 3485.
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Crabtree, R.H.5
-
65
-
-
0345954812
-
-
1b in which idealized geometries were used. Optimized geometries are provided in the Supporting Information
-
1b in which idealized geometries were used. Optimized geometries are provided in the Supporting Information.
-
-
-
-
66
-
-
0345954809
-
-
Examination of the variation of H⋯Cl-M angle with increasing coordination number at the metal suggests that there is a small steric effect on this angle arising from repulsions between ligands cis to the halide and the hydrogen bond donor group. This effect is anticipated to be greater for fluorine than for chlorine due to the shorter F-M and H⋯F distances involved, but appears to be insufficient to account for the differences in H⋯X-M angle observed between fluorine and the other halogens
-
Examination of the variation of H⋯Cl-M angle with increasing coordination number at the metal suggests that there is a small steric effect on this angle arising from repulsions between ligands cis to the halide and the hydrogen bond donor group. This effect is anticipated to be greater for fluorine than for chlorine due to the shorter F-M and H⋯F distances involved, but appears to be insufficient to account for the differences in H⋯X-M angle observed between fluorine and the other halogens.
-
-
-
-
67
-
-
0346586074
-
-
34b,c
-
34b,c
-
-
-
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68
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0000728495
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(b) Braga, D.; Biradha, K.; Grepioni, F.; Pedireddi, V. R.; Desiraju, G. R. J. Am. Chem. Soc. 1995, 117, 3156.
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70
-
-
0345954808
-
-
This failure of O-H⋯X-C interactions to follow anticipated trends in H⋯X-C angle is consistent with the anomalous behavior observed for H⋯X distance trends in Q-H⋯X-C interactions (see prior discussion and footnote 30)
-
(a) This failure of O-H⋯X-C interactions to follow anticipated trends in H⋯X-C angle is consistent with the anomalous behavior observed for H⋯X distance trends in Q-H⋯X-C interactions (see prior discussion and footnote 30).
-
-
-
-
71
-
-
0347216098
-
-
The two observations of N-H⋯I-C interactions exhibit H⋯I-C angles in the range 90-110°, while the four O-H⋯I-C interactions have angles of 80-120°
-
(b) The two observations of N-H⋯I-C interactions exhibit H⋯I-C angles in the range 90-110°, while the four O-H⋯I-C interactions have angles of 80-120°.
-
-
-
-
72
-
-
0345954810
-
-
2 can be traced to a qualitative similarity between the orbital descriptions of M-X and C-X σ-bonds
-
2 can be traced to a qualitative similarity between the orbital descriptions of M-X and C-X σ-bonds.
-
-
-
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73
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33749107051
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Landrum, G. A.; Goldberg, N.; Hoffmann, R. J. Chem. Soc., Dalton Trans. 1997, 3605.
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Landrum, G.A.1
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78
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0345954811
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Personal communication
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Strauss, S. H. Personal communication.
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Strauss, S.H.1
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79
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0347216097
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Brammer, L. Unpublished work
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Brammer, L. Unpublished work.
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80
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0000507280
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- anions studied by neutron diffraction, see: Brammer, L.; Klooster, W.; Lemke, F. R. Organometallics 1996, 15, 1721.
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0001008541
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