Ab initio magnetically induced ð-electron (first-order) current density maps and second-order magneticproperties, i.e., magnetizabilies, proton, and 13 C magnetic shielding tensors, calculated at coupled Hartree-Fock level of theory by means of the continuous transformation of origin of the current density method (CTOCD),are presented for a series of polycyclic aromatic hydrocarbons. The reliability of the current density maps isdocumented by the nice agreement between theoretical values for principal values of magnetizabilities andproton magnetic shieldings and corresponding experimental data presently available. For all three of themolecules, the ð-electron current flows mainly on the external circuit of carbon atoms. Other intense circulationslocalized on a single ring take place over the central hexagon of anthracene and, on the contrary, on theexternal hexagons of phenanthrene and triphenylene. In light of the results obtained in the present work, e.g.,taking advantage of high quality current density maps, important details of the ring current model for themolecules under study can be reexamined. Eventually, it is shown that the fundamental information which canbe gained from knowledge of the principal components of the magnetic response tensors is easily accessibleby means of the CTOCD computational method adopted here.

Current density maps, magnetizability and nuclear magnetic shielding tensors for anthracene, phenanthrene and triphenylene / Ligabue, Andrea; U., Pincelli; Lazzeretti, Paolo; R., Zanasi. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - STAMPA. - 121:(1999), pp. 5513-5518. [10.1021/ja9900656]

Current density maps, magnetizability and nuclear magnetic shielding tensors for anthracene, phenanthrene and triphenylene

LIGABUE, Andrea;LAZZERETTI, Paolo;
1999

Abstract

Ab initio magnetically induced ð-electron (first-order) current density maps and second-order magneticproperties, i.e., magnetizabilies, proton, and 13 C magnetic shielding tensors, calculated at coupled Hartree-Fock level of theory by means of the continuous transformation of origin of the current density method (CTOCD),are presented for a series of polycyclic aromatic hydrocarbons. The reliability of the current density maps isdocumented by the nice agreement between theoretical values for principal values of magnetizabilities andproton magnetic shieldings and corresponding experimental data presently available. For all three of themolecules, the ð-electron current flows mainly on the external circuit of carbon atoms. Other intense circulationslocalized on a single ring take place over the central hexagon of anthracene and, on the contrary, on theexternal hexagons of phenanthrene and triphenylene. In light of the results obtained in the present work, e.g.,taking advantage of high quality current density maps, important details of the ring current model for themolecules under study can be reexamined. Eventually, it is shown that the fundamental information which canbe gained from knowledge of the principal components of the magnetic response tensors is easily accessibleby means of the CTOCD computational method adopted here.
1999
121
5513
5518
Current density maps, magnetizability and nuclear magnetic shielding tensors for anthracene, phenanthrene and triphenylene / Ligabue, Andrea; U., Pincelli; Lazzeretti, Paolo; R., Zanasi. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - STAMPA. - 121:(1999), pp. 5513-5518. [10.1021/ja9900656]
Ligabue, Andrea; U., Pincelli; Lazzeretti, Paolo; R., Zanasi
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454414
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 74
  • ???jsp.display-item.citation.isi??? 73
social impact