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Volumn , Issue 9, 1998, Pages 1971-1975

New synthesis of trans-disubstituted cyclam macrocycles - Elucidation of the disubstitution mechanism on the basis of x-ray data and molecular modeling

Author keywords

Cyclam; Electrostatic potential; Molecular modeling; Reaction; Substitution

Indexed keywords


EID: 0001970356     PISSN: 1434193X     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1099-0690(199809)1998:9<1971::aid-ejoc1971>3.0.co;2-d     Document Type: Article
Times cited : (122)

References (30)
  • 25
    • 2842513170 scopus 로고    scopus 로고
    • note
    • Molecular Mechanics (MM) and Molecular Dynamics (MD) (DISCOVER module of the MSI Molecular Modeling Package (Molecular Simulation, Inc., San Diego, CA, 1996, Insight II 4.00) have been used to perform an exhaustive search of low-energy conformers of the macrocycle. The Molecular Dynamics calculations have been carried out using the CVFF force field within a Verlet leapfrog integration procedure. The steepest descent method has been used for the final minimization of the global minimum.
  • 26
    • 2842540025 scopus 로고    scopus 로고
    • note
    • [29]. Data collection details, positional and equivalent isotropic thermal parameters, and anisotropic thermal motion parameters for non-H atoms obtained after the spherical atom refinement of 2 have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-101492. Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK [Fax: (internat.) + 44(1223)336-033; E-mail: deposit@ccdc.cam.ac.uk].
  • 27
    • 0004150157 scopus 로고
    • Program for Crystal Structure Determinations, University of Göttingen, Göttingen, Germany
    • G. M. Sheldrick, SHELX 76, Program for Crystal Structure Determinations, University of Göttingen, Göttingen, Germany, 1976.
    • (1976) SHELX 76
    • Sheldrick, G.M.1
  • 28
    • 2842554451 scopus 로고    scopus 로고
    • Wavefunction Inc. Spartan 4.1. Irvine, CA 92717, USA
    • Wavefunction Inc. Spartan 4.1. Irvine, CA 92717, USA.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.