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Algebraic Kekule structures and bond orders in benzenoids (CROSBI ID 514536)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa

Sedlar, Jelena ; Anđelić, Ivana ; Vukičević, Damir ; Grovac, Ante ; Gutman, Ivan Algebraic Kekule structures and bond orders in benzenoids // Book of Abstracts MATH/CHEM/COMP 2005 / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko (ur.). Zagreb: Institut Ruđer Bošković, 2005. str. 67-x

Podaci o odgovornosti

Sedlar, Jelena ; Anđelić, Ivana ; Vukičević, Damir ; Grovac, Ante ; Gutman, Ivan

engleski

Algebraic Kekule structures and bond orders in benzenoids

Recently, a new interpretation of the Kekulé structures (KS) in benzenoid systems was proposed. A new quantity, Algebraic Kekulé Structure (AKS), that counts how many  electrons for a given KS belong to each hexagon has been defined [1]. In this way a possibility to characterize hexagons numerically was offered for the first time. By knowing the AKS for all Kekulé structures gives us a chance to define a new, AKS bond order [2]. This new order is compared with the classical Pauling bond order and experimentally measured bond lengths in a series of benzenoid systems. Preliminary results show that both bond orders are approximately of the same quality.

Kekule structures; algabraic structures; geometrical structures; Randić numbers

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Podaci o prilogu

67-x.

2005.

objavljeno

Podaci o matičnoj publikaciji

Book of Abstracts MATH/CHEM/COMP 2005

Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko

Zagreb: Institut Ruđer Bošković

Podaci o skupu

MATH/CHEM/COMP 2005- The 20th Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Scineces

poster

20.06.2005-25.06.2005

Dubrovnik, Hrvatska

Povezanost rada

Kemija, Matematika