WebbSeveral methods to address aromaticity in terms of nucleus-independent chemical shifts (NICS) are compared. These include NICS at the ring centre NICS(0), NICS 1 Å above … Webba Department of Energy and Hydrocarbon Chemistry, Kyoto University, Kyoto, Japan ... (NICS) and ΔNICS. Annulenium ions of monoprotonation, the dications, and dianions derived from bismethano- and propanediylidene [14]annulenes were also studied by DFT for comparison with the cis-dihydro isomers derived from 2.
Prof. Dr. Robert Dominko - European Training Network …
WebbThe National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein … WebbThe nucleus-independent chemical shift (NICS) is a computational method that calculates the absolute magnetic shielding at the center of a ring. The values are … ecclefechan to gretna
Nucleus-independent chemical shift criterion for aromaticity in π ...
Webb14 okt. 2012 · Recently synthesized π-extended symmetrical tetraoxa[8]circulenes that exhibit electroluminescent properties were calculated at the density functional theory (DFT) level using the quantum theory of atoms in molecules (QTAIM) approach to electron density distribution analysis. Nucleus-independent chemical shift (NICS) indices were … WebbAbout. Robert Dominko is research professor at the National Institue of Chemistry and associate professor at University of Ljubljana, Slovenia. His research interests are in the field of materials science and electrochemistry, more precisely in electrochemical systems for energy conversion and storage, with main activities in the field of modern battery … Webb3 feb. 2024 · All the C 6 rings of the polycyclic aromatic wings of 1 Naph, 1 Anth and 1 Phen showed large negative NICS(1) zz values. In contrast, the magnitude of NICS(1) zz values of the azaborinine moieties were found to depend on the structure of the polycyclic aromatic rings (−7.46, −3.20, and −1.04 ppm for 1 Naph, 1 Anth and 1 Phen, respectively completeview 6.1.3