메뉴 건너뛰기




Volumn 109, Issue 39, 2005, Pages 8834-8848

Experimental X-ray charge density studies on the binary carbonyls Cr(CO)6, Fe(CO)5, and Ni(CO)4

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC BEAMS; CHROMIUM COMPOUNDS; DATA ACQUISITION; GASES; MATHEMATICAL MODELS; NICKEL COMPOUNDS; X RAY DIFFRACTION;

EID: 26844494890     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053107n     Document Type: Article
Times cited : (72)

References (129)
  • 1
    • 26844500190 scopus 로고
    • Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford ; Chapter 26.1
    • (a) Kirtley, S. W. In Comprehensive Organometallic Chemistry; Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford, 1982; Chapter 26.1
    • (1982) Comprehensive Organometallic Chemistry
    • Kirtley, S.W.1
  • 2
    • 0038316174 scopus 로고
    • Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford ; Chapter 31.1
    • (b) Shriver, D. F.; Whitmire, K. H. In Comprehensive Organometallic Chemistry; Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford, 1982; Chapter 31.1.
    • (1982) Comprehensive Organometallic Chemistry
    • Shriver, D.F.1    Whitmire, K.H.2
  • 3
    • 26844456021 scopus 로고
    • Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford ; Chapter 37.1
    • (c) Jolly, P. W. In Comprehensive Organometallic Chemistry; Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford, 1982; Chapter 37.1
    • (1982) Comprehensive Organometallic Chemistry
    • Jolly, P.W.1
  • 4
    • 0342578835 scopus 로고
    • Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford , Chapter 3
    • (d) Winter, M. J. In Comprehensive Organometallic Chemistry II; Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford, 1995; Vol. 5, Chapter 3.
    • (1995) Comprehensive Organometallic Chemistry II , vol.5
    • Winter, M.J.1
  • 5
    • 0001818033 scopus 로고
    • Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford, Chapter 1
    • (e) Whitmire, K. H. In Comprehensive Organometallic Chemistry II; Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford, 1995; Vol. 7, Chapter 1.
    • (1995) Comprehensive Organometallic Chemistry II , vol.7
    • Whitmire, K.H.1
  • 6
    • 26844513209 scopus 로고
    • Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford, Chapter 1
    • (f) Kubiack, C. P. In Comprehensive Organo-metallic Chemistry II; Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon Press: Oxford, 1995; Vol. 9, Chapter 1.
    • (1995) Comprehensive Organo-metallic Chemistry II , vol.9
    • Kubiack, C.P.1
  • 7
    • 0041464227 scopus 로고    scopus 로고
    • and references therein
    • Frenking, G.; Frölich, N. Chem. Rev. 2000, 100, 717, and references therein.
    • (2000) Chem. Rev. , vol.100 , pp. 717
    • Frenking, G.1    Frölich, N.2
  • 42
    • 0004157499 scopus 로고
    • International Series of Monographs in Chemistry 2; Oxford University Press: Oxford
    • Bader, R. F. W. Atoms in Molecules: A Quantum Theory; International Series of Monographs in Chemistry 2; Oxford University Press: Oxford, 1990.
    • (1990) Atoms in Molecules: A Quantum Theory
    • Bader, R.F.W.1
  • 49
  • 58
    • 0031059866 scopus 로고    scopus 로고
    • Processing of X-ray diffraction data collected in oscillation mode
    • Carter, C. W., Jr., Sweet, R. M., Eds.; Academic Press
    • (b) Otwinowski, Z.; Minor, W. Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods in Enzymology, Volume 276: Macromolecular Crystallography, Part A; Carter, C. W., Jr., Sweet, R. M., Eds.; Academic Press: 1997; pp 307-326.
    • (1997) Methods in Enzymology, Volume 276: Macromolecular Crystallography, Part A , vol.276 , pp. 307-326
    • Otwinowski, Z.1    Minor, W.2
  • 65
    • 0040375691 scopus 로고    scopus 로고
    • 1/2 (where κ, ω) are the kappa-goniostat angles and α is the kappa-support angle), and an absorption correction for a cylinder by Gaussian quadrature. The volume correction factor is an approximation based on the assumptions that (i) the cylinder length is effectively infinite compared with the diameter of the X-ray beam, (ii) the cylinder diameter is smaller than the beam width, and (iii) the beam is homogeneous. This factor varies quite substantially with the goniostat setting angles, and for those angle used in data collection, correction factors are typically in the range 1.0-0.6. An illustrative set of volume corrections for the low angle data set for compound 2 is shown in Supporting Information Figure S1. The calculated volume corrections were based on a beam diameter of 0.6 mm and are in reasonable agreement with the empirical scale factors applied by SADABS. The volume correction algorithm in ABCYL is based on that in the program KAPKOR - see Hellier, D. G.; Luger, P.; Buschmann, J. Acta Crystallogr., Sect B 1996, 52, 505.
    • (1996) Acta Crystallogr., Sect B , vol.52 , pp. 505
    • Hellier, D.G.1    Luger, P.2    Buschmann, J.3
  • 88
    • 2442693261 scopus 로고    scopus 로고
    • The DFT module within GAMESS-UK was developed by Dr. P. Young under the auspices of EPSRC's Collaborative Computational Project No. 1 (CCP1, 1995-1997)
    • Guest, M. F.; Kendrick, J.; van Lenthe, J. H.; Sherwood, P. GAMMES-UK, version 6.3; 2002. The DFT module within GAMESS-UK was developed by Dr. P. Young under the auspices of EPSRC's Collaborative Computational Project No. 1 (CCP1, 1995-1997).
    • (2002) GAMMES-UK, Version 6.3
    • Guest, M.F.1    Kendrick, J.2    Van Lenthe, J.H.3    Sherwood, P.4
  • 89
    • 26844548264 scopus 로고    scopus 로고
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molec4ular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, U.S.A., 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 or Karen Schuchardt for further information
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molec4ular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, U.S.A., 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 or Karen Schuchardt for further information.
  • 115
    • 26844444951 scopus 로고    scopus 로고
    • 3, and the multipole populations were necessarily restricted by this symmetry
    • 3, and the multipole populations were necessarily restricted by this symmetry.
  • 116
    • 26844436009 scopus 로고    scopus 로고
    • note
    • 8 electron configuration provides the scattering factor with the best fit, the difficulties in determining the 4s population from charge density experiments are well-known (ref 17b). The very diffuse 4s density of the transition metal cannot easily be distinguished from diffuse density of the ligands.
  • 120
    • 26844462557 scopus 로고    scopus 로고
    • personal communication
    • (b) Note that Figure 3a in this reference is incorrect due to a program error (Macchi, P., personal communication).
    • Macchi, P.1
  • 123
    • 26844575026 scopus 로고    scopus 로고
    • See for example ref 3o
    • See for example ref 3o.
  • 126
    • 26844492443 scopus 로고    scopus 로고
    • note
    • We note that Cioslowski et al. (ref 3m) report an even smaller Bader charge for the Ni atom of 0.295.
  • 128
    • 26844528020 scopus 로고    scopus 로고
    • note
    • We choose here to quote the unabridged moments, rather than the traceless ones given in ref 15, since these are more directly comparable - see ref 69.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.