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Pregled bibliografske jedinice broj: 677999

Časopis

Autori: Vukičević, Damir; Jelena, Đurđević; Gutman, Ivan
Naslov: Limitations of Pauling Bond Order Concept
( Limitations of Pauling Bond Order Concept )
Izvornik: Polycyclic aromatic compounds (1040-6638) 32 (2012), 1; 36-47
Vrsta rada: članak
Ključne riječi: Pauling bond order; bond length
( 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.
Projekt / tema: 037-0000000-2779, 177-0000000-0884
Izvorni jezik: eng
Rad je indeksiran u
bazama podataka:
Current Contents Connect (CCC)
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Kategorija: Znanstveni
Znanstvena područja:
Matematika
URL Internet adrese: http://www.tandfonline.com/doi/abs/10.1080/10406638.2011.637102#.VZvKwbU6Dts
Broj citata:
Altmetric:
DOI: 10.1080/10406638.2011.637102
URL cjelovitog teksta:
Google Scholar: Limitations of Pauling Bond Order Concept
Upisao u CROSBI: Damir Vukičević (vukicevi@pmfst.hr), 10. Sij. 2014. u 00:56 sati



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