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Volumn 127, Issue 16, 2005, Pages 5979-5989

Supramolecular chemistry of halogens: Complementary features of inorganic (M-X) and organic (C-X′) halogens applied to M-X⋯X′-C halogen bond formation

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; ASSOCIATION REACTIONS; CRYSTAL STRUCTURE; DIMERS; ELECTROSTATICS; MOLECULAR STRUCTURE; SUPRAMOLECULAR CHEMISTRY; SYNTHESIS (CHEMICAL); VAN DER WAALS FORCES;

EID: 17744394296     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0435182     Document Type: Article
Times cited : (364)

References (60)
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    • See also the discussion in ref 2, chapter 6, and further references therein. (b) Cohen, M. D.; Schmidt G. M. J.; Sonntag, F. I. J. Chem. Soc. 1964, 2000. (c) Schmidt, G. M. J. J. Chem. Soc. 1964, 2014.
    • (1964) J. Chem. Soc. , pp. 2000
    • Cohen, M.D.1    Schmidt, G.M.J.2    Sonntag, F.I.3
  • 3
    • 0000909298 scopus 로고
    • See also the discussion in ref 2, chapter 6, and further references therein. (b) Cohen, M. D.; Schmidt G. M. J.; Sonntag, F. I. J. Chem. Soc. 1964, 2000. (c) Schmidt, G. M. J. J. Chem. Soc. 1964, 2014.
    • (1964) J. Chem. Soc. , pp. 2014
    • Schmidt, G.M.J.1
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    • Bruker Analytical X-Ray Instruments, Inc.
    • SHELXTL 5.1; Bruker Analytical X-Ray Instruments, Inc., 1998.
    • (1998) SHELXTL 5.1
  • 33
    • 84913430917 scopus 로고
    • Program No. QG01 (GAMESS)
    • 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 due to Dupuis, M.; Spangler, D.; Wendoloski, J. NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
    • (1980) NRCC Software Catalog , vol.1
    • Dupuis, M.1    Spangler, D.2    Wendoloski, J.3
  • 35
    • 0031576963 scopus 로고    scopus 로고
    • (b) GAMESS-UK uses the VWN 3 (RPA-type) parametrization; for details on this issue see: Hertwig, R. H.; Koch, W. Chem. Phys. Lett. 1997, 268, 345.
    • (1997) Chem. Phys. Lett. , vol.268 , pp. 345
    • Hertwig, R.H.1    Koch, W.2
  • 36
    • 17744393595 scopus 로고    scopus 로고
    • note
    • All basis sets and ECP data were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, 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 or Karen Schuchardt for further information.
  • 42
    • 34249919893 scopus 로고
    • and references therein
    • Sadlej, A. J. Theor. Chim. Acta 1992, 81, 45, and references therein.
    • (1992) Theor. Chim. Acta , vol.81 , pp. 45
    • Sadlej, A.J.1
  • 43
    • 17744380377 scopus 로고    scopus 로고
    • note
    • Although Z′ = 1 for 3a, there the asymmetric unit comprises two independent half molecules, each situated at an inversion centre. For all other structures reported herein, Z′ = 0.5.
  • 47
    • 37049079749 scopus 로고
    • This resembles the situation reported by Desiraju for C-X⋯X′-C interactions in which X ≠ X′, wherein typically a near linear angle is observed at the heavier (more electrophilic) halogen and a markedly bent angle at the lighter (more nucleophilic) halogen. See: Pedireddi, V. R.; Reddy, D. S.; Goud, B. S.; Craig, D. C.; Rae, A. D.; Desiraju, G. R. J. Chem. Soc., Perkin Trans. 2 1994, 2353.
    • (1994) J. Chem. Soc., Perkin Trans. 2 , pp. 2353
    • Pedireddi, V.R.1    Reddy, D.S.2    Goud, B.S.3    Craig, D.C.4    Rae, A.D.5    Desiraju, G.R.6
  • 53
    • 17744399672 scopus 로고    scopus 로고
    • note
    • Note that the translation between rings is not normal to the ring planes but rather along the centroid-centroid vector, which is inclined to the normal of ring plane(s) at the offset angle (see Table 2).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.