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Pregled bibliografske jedinice broj: 677999

Limitations of Pauling Bond Order Concept


Vukičević, Damir; Jelena, Đurđević; Gutman, Ivan
Limitations of Pauling Bond Order Concept // Polycyclic aromatic compounds, 32 (2012), 1; 36-47 doi:10.1080/10406638.2011.637102 (međunarodna recenzija, članak, znanstveni)


Naslov
Limitations of Pauling Bond Order Concept

Autori
Vukičević, Damir ; Jelena, Đurđević ; Gutman, Ivan

Izvornik
Polycyclic aromatic compounds (1040-6638) 32 (2012), 1; 36-47

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Pauling bond order; bond length

Sažetak
It is shown that Kekule structures do not realistically predict the behavior of p-electron properties of those polycyclic hydrocarbons that have many fixed double bonds. This is caused by the fact that such molecules would be destabilized by delocalization. We analyze a group of polycyclic hydrocarbons with a large number of fixed bonds, whose geometry was determined by means of an unrestricted symmetry-broken UB3LYP/6-311G(d, p) DFT method. We put forward a new concept, the unpaired bond order, and show that it is well correlated with bond lengths, but poorly correlated with Pauling bond orders. Hence, in this way we provide a simple test of the validity of the Pauling-bond-order concept for the molecule being considered.

Izvorni jezik
Engleski

Znanstvena područja
Matematika



POVEZANOST RADA


Projekt / tema
037-0000000-2779 - Diskretna matematika i primjene (Dragutin Svrtan, )
177-0000000-0884 - Diskretni matematički modeli u kemiji (Damir Vukičević, )

Ustanove
Prirodoslovno-matematički fakultet, Matematički odjel, Zagreb,
Prirodoslovno-matematički fakultet, Split

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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