Strengthening of N-H⋯Co hydrogen bonds upon increasing the basicity of the hydrogen bond acceptor (Co)

Organometallics

Volumn 15, Issue 5, 1996, Pages 1441-1445

  Zhao, Dong ^a   Ladipo, Folami T ^a   Braddock Wilking, Janet ^a   Brammer, Lee ^a   Sherwood, Paul ^b  

^a UNIVERSITY OF MISSOURI ST LOUIS   (United States)

^b DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000610629     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om950777e     Document Type: Article

References (38)

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5. - at 15 K see ref 1b.
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27. 1b the H⋯Co separations in 1 and 2 are 2.39 Å (mean) and 2.25 Å, respectively. Observed separations based on refined hydrogen positions are necessarily longer at 2.48(4) and 2.52(4) Å for 1 and 2.47(7) Å for 2.
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32. Only illustration of the possible "intramolecular" processes are shown in the scheme. From the present data, it is not possible to distinguish between these and related "intermolecular" processes which may occur.
33. 3 group (C d exponent 0.75, N d exponent 0.80) and the hydrogen-bonded H (p exponent 1.0). Additional diffuse p (exponent 0.0525) and d (0.0783) functions were added to the Co basis. The model heavy-atom geometries were based on the X-ray results with Co⋯N set to 3.36 Å.
34. (b) GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoffel, P. Sherwood, and R. J. Harrison, with contributions from R. D. Amos, R. J. Buenker, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, V. R. Saunders, and A. J. Stone. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler, and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
35. (b) GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoffel, P. Sherwood, and R. J. Harrison, with contributions from R. D. Amos, R. J. Buenker, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, V. R. Saunders, and A. J. Stone. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler, and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
36. (c) For C, H, O, N: Dunning, T. H. J. Chem. Phys. 1970, 53, 2823.
37. (d) For Co, P: Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984. The basis was contracted to (8s,6p,2d) as suggested by Dunning and Hay (Dunning, T. H., Jr.; Hay, P. J. Methods of Electronic Structure Theory; Shaefer, H. F., III, Ed.; Plenum Press: 1977; p 1.)
38. (d) For Co, P: Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984. The basis was contracted to (8s,6p,2d) as suggested by Dunning and Hay (Dunning, T. H., Jr.; Hay, P. J. Methods of Electronic Structure Theory; Shaefer, H. F., III, Ed.; Plenum Press: 1977; p 1.)