Magnetically induced ring currents in naphthalene-fused heteroporphyrinoids.
Phys Chem Chem Phys
; 23(31): 16629-16634, 2021 Aug 12.
Article
de En
| MEDLINE
| ID: mdl-34338707
ABSTRACT
The magnetically induced current density of an intriguing naphthalene-fused heteroporphyrin has been studied, using the quantum-chemical, gauge-including magnetically induced currents (GIMIC) method. The ring-current strengths and current-density pathways for the heteroporphyrin, its Pd complex, and the analogous quinoline-fused heteroporphyrin provide detailed information about their aromatic properties. The three porphyrinoids have similar current-density pathways and are almost as aromatic as free-base porphyrin. Notably, we show that the global ring current makes a branch at three specific points. Thus, the global current is composed of a total of eight pathways that include 22 π-electrons, with no contributions from 18-electron pathways.
Texte intégral:
1
Collection:
01-internacional
Base de données:
MEDLINE
Langue:
En
Journal:
Phys Chem Chem Phys
Sujet du journal:
BIOFISICA
/
QUIMICA
Année:
2021
Type de document:
Article