A distributed-origin coupled Hartree-Fock method is used to compute the current density induced in the pyracylene (cyclopent[fg]acenaphthylene) molecule by an external magnetic field, and hence to plot the pi ring currents and obtain ab initio values of the total magnetisability, C-13 and H-1 nuclear magnetic shieldings. The calculated map shows paramagnetic ring currents over the pentagons and diamagnetic circulation around the central naphthalenoid unit of pyracylene, and accounts semi-quantitatively for the measured difference in chemical shift between protons attached to the pentagons and hexagons of this molecule.

Ring currents and magnetic properties of pyracylene

ZANASI, Riccardo;
1996

Abstract

A distributed-origin coupled Hartree-Fock method is used to compute the current density induced in the pyracylene (cyclopent[fg]acenaphthylene) molecule by an external magnetic field, and hence to plot the pi ring currents and obtain ab initio values of the total magnetisability, C-13 and H-1 nuclear magnetic shieldings. The calculated map shows paramagnetic ring currents over the pentagons and diamagnetic circulation around the central naphthalenoid unit of pyracylene, and accounts semi-quantitatively for the measured difference in chemical shift between protons attached to the pentagons and hexagons of this molecule.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11386/3133112
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 48
  • ???jsp.display-item.citation.isi??? 45
social impact