Diatropicity of tetraazanaphthalenes

✍ Scribed by I. García Cuesta; A. Sánchez de Merás; P. Lazzeretti

• Book ID: 102876835
• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 585 KB
• Volume: 27
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20516

✦ Synopsis

Abstract

Tetraazanaphthalenes are diatropic molecules, whose magnetic response to a magnetic field perpendicular to the molecular plane closely resembles that of naphthalene. The out‐of‐plane component of the magnetic susceptibility tensor and its strong anisotropy can be used as quantifiers of magnetic aromaticity. Maps showing streamlines and modulus of the current density field provide clear evidence for diatropicity of these systems. They also explain the strong anisotropy of carbon and nitrogen magnetic shielding, which is determined by the big out‐of‐plane component of the nuclear shielding tensor. The electronic ring currents observed in the map deshield the nuclei of ring hydrogens by enforcing the local magnetic field and diminishing the out‐of‐plane component of proton shielding. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006