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Probing the exohedral magnetic properties of C20 derivatives by through space NMR shieldings (TSNMRS)

  • The through space NMR shieldings (TSNMRS) of dodecahedrane C20H20, of the isomeric hydrocarbons C20H12, of the ions C20H122+ and C20H122- of the fluxional fullerene C20 and of its dication C202+ have been ab initio calculated employing the NICS concept on basis of MP2/6-31G* geometries and visualized as iso-chemical-shielding/deshielding surfaces (ICSSs). TSNMRS values were employed to study the exohedral magnetic properties of the compounds studied. Hereby, the curved It-conjugation in the compounds studied could be quantified.

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Author:Erich Kleinpeter, Andreas Koch
Document Type:Article
Year of first Publication:2010
Year of Completion:2010
Release Date:2017/03/25
Source:Journal of molecular structure : THEOCHEM. - ISSN 0166-1280. - 939 (2010), 1-3, S. 1 - 8
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert