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Trisannelated benzenes - Aromatic molecules or 1,3,5-cyclohexatriene derivatives subjected to magnetic properties

  • The through space NMR shielding (TSNMRS) values of two tricyclobutabenzene (TCBB) derivatives 2, of the corresponding hexamethylene and hexaoxo TCBB derivatives 3, of [4n]annuleno[4n + 2]annulene 5 and of its tricyclobutadiene parent compound 4 have been ab initio calculated by the GIAO perturbation method employing the nucleus- independent chemical shift (NICS) concept of Paul von Ragué Schleyer, and visualized as iso-chemical shielding surfaces (ICSS). TSNMRS values can be successfully employed to quantify and visualize the aromaticity of the central, and in 5 also of the terminal benzene ring moieties.

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Author details:Erich KleinpeterORCiDGND, Andreas KochORCiDGND
DOI:https://doi.org/10.1016/j.theochem.2008.02.013
Publication type:Article
Language:English
Year of first publication:2008
Publication year:2008
Release date:2017/03/24
Source:Journal of Molecular Structure: THEOCHEM. - 857 (2008), 1-3, S. 89 - 94
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
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