Interplay of para- and diatropic ring currents [(anti)aromaticity] of macrocyclic rings subject to conformational influences, further annelation and hydrogenation of aromatic ring moieties

• Published in: Tetrahedron Vol. 70; no. 48; pp. 9230 - 9239
• Main Authors: Kleinpeter, Erich, Koch, Andreas, Schulz, Stefanie, Wacker, Philipp
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 02.12.2014
• Subjects: (Anti)aromaticity; Anisotropy effect; Aromatic compounds; chemical structure; Computation; Hemiporphyrazines; Hydrogenation; Macrocyclic compounds; Magnetic properties; nuclear magnetic resonance spectroscopy; Porphyrins; Ring currents; Shielding; Tetrahedrons; Tetraoxocirculenes; Theoretical calculations; Tetraoxocirculenes; (Anti)aromaticity; Theoretical calculations; Anisotropy effect; Hemiporphyrazines; Porphyrins

The spatial magnetic properties (Through Space NMR Shieldings—TSNMRS) of a variety of porphyrins, hemiporphyrazines and tetraoxo[8]circulenes have been computed, visualized as Iso-chemical Shielding Surfaces (ICSS) of various size and direction, and were examined subject to the interplay of present...