Pregled bibliografske jedinice broj: 677999
Limitations of Pauling Bond Order Concept
Limitations of Pauling Bond Order Concept // Polycyclic aromatic compounds, 32 (2012), 1; 36-47 doi:10.1080/10406638.2011.637102 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 677999 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
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
Projekti:
037-0000000-2779 - Diskretna matematika i primjene (Svrtan, Dragutin, MZOS ) ( CroRIS)
177-0000000-0884 - Diskretni matematički modeli u kemiji (Vukičević, Damir, MZOS ) ( CroRIS)
Ustanove:
Prirodoslovno-matematički fakultet, Matematički odjel, Zagreb,
Prirodoslovno-matematički fakultet, Split
Citiraj ovu publikaciju:
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
