By partitioning the bond current strength (current susceptibility) into plane symmetricand plane antisymmetric contributions, it is shown that 91% of the diatropic ring current ofbenzene is transported by the π electrons and the remaining non-negligible 9% is sustained bythe σ electrons. In planar cyclooctatetraene 94% (6%) of the paratropic ring current is transportedby the π (σ) electrons. In cyclopropane 95% (5%) of the diatropic ring current is transported bythe σ (π-like) electrons. The 85% fraction of the diatropic ring current of Al42- is transported bythe σ valence electrons and 15% by the π valence electrons. In the nonaromatic borazine systemthe nitrogen-centered π electron circulations are surrounded by a weak diatropic “ring current”6.5 times smaller than that of benzene.

Relative weights of σ and π ring currents in a few simple monocycles / G., Monaco; R., Zanasi; S., Pelloni; LAZZERETTI, Paolo. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - STAMPA. - 6:11(2010), pp. 3343-3351. [10.1021/ct100442j]

Relative weights of σ and π ring currents in a few simple monocycles

LAZZERETTI, Paolo
2010

Abstract

By partitioning the bond current strength (current susceptibility) into plane symmetricand plane antisymmetric contributions, it is shown that 91% of the diatropic ring current ofbenzene is transported by the π electrons and the remaining non-negligible 9% is sustained bythe σ electrons. In planar cyclooctatetraene 94% (6%) of the paratropic ring current is transportedby the π (σ) electrons. In cyclopropane 95% (5%) of the diatropic ring current is transported bythe σ (π-like) electrons. The 85% fraction of the diatropic ring current of Al42- is transported bythe σ valence electrons and 15% by the π valence electrons. In the nonaromatic borazine systemthe nitrogen-centered π electron circulations are surrounded by a weak diatropic “ring current”6.5 times smaller than that of benzene.
2010
6
11
3343
3351
Relative weights of σ and π ring currents in a few simple monocycles / G., Monaco; R., Zanasi; S., Pelloni; LAZZERETTI, Paolo. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - STAMPA. - 6:11(2010), pp. 3343-3351. [10.1021/ct100442j]
G., Monaco; R., Zanasi; S., Pelloni; LAZZERETTI, Paolo
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/11380/644496
Citazioni
  • ???jsp.display-item.citation.pmc??? 6
  • Scopus 84
  • ???jsp.display-item.citation.isi??? 83
social impact