Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules

• DOI: 10.1021/acs.jctc.6b01250
• Publication Date: 2017-03-13T18:26:03Z
• Authors: Dage Sundholm; Markus Rauhalahti; Nergiz Özcan; Raúl Mera-Adasme; Jörg Kussmann; Arne Luenser; Christian Ochsenfeld
• Keywords: Antiaromaticity; Annulene

Nuclear magnetic shieldings have been calculated at the density functional theory (DFT) level for stacks of benzene, hexadehydro[12]annulene, dodecadehydro[18]annulene, and hexabenzocoronene. The due to ring currents in adjacent molecules estimated by calculating nucleus independent molecular monomer atomic positions neighbor molecules. calculations show that shielding model works reasonably well 1H NMR benzene whereas larger 13C interaction between leads effects are least same size as current contributions from A better agreement is obtained when nearest neighbors also considered full quantum mechanical (QM) level. suggest solvent must be included system, estimating shifts mechanics (MM) Current stacking does not significantly affect strengths individual molecules, shape a single molecule differs stacked