Premium
Additivity of current density patterns in altan ‐molecules
Author(s) -
Monaco Guglielmo,
Memoli Maurizio,
Zanasi Riccardo
Publication year - 2013
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.2958
Subject(s) - chemistry , annulene , molecule , current (fluid) , additive function , current density , pyrene , antiaromaticity , chemical physics , molecular physics , computational chemistry , stereochemistry , physics , organic chemistry , thermodynamics , quantum mechanics , aromaticity , mathematical analysis , mathematics
Four molecules of the recently introduced class of altan ‐molecules have been studied. They are the altan homologues of naphtalene, pyrene, pyracylene, and kekulene. Their optimized geometries are bowl shaped. The smaller three have current density patterns with an outer paratropic current, as expected for isolated [4 n ]annulenes, whereas the larger displays an outer weak diatropic circulation. Computed magnetizabilities are consistent with the current density pattern. Copyright © 2012 John Wiley & Sons, Ltd.