Naslov
Algebraic Kakule structures and bond orders in benzenoids

Autori
Sedlar, Jelena ; Anđelić, Ivana ; Graovac, Ante ; Gutman, Ivan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
1st South Eastern European Workshop on Practical Approaches to Computational Biology / Tomić, Sanja - Zagreb : Institut Ruđer Bošković, 2005

Skup
1st South Eastern European Workshop on Practical Approaches to Computational Biology

Mjesto i datum
Opatija, Hrvatska, 01.09.2005. - 04.09.2005

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
Kekule structures; algabraic structures; geometrical structures; Randić numbers

Sažetak
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 belongs to each hexagon has been defined [1]. In this way a possibility to characterize hexagons numerically was offered for the first time. By knowing 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 12 benzenoid systems. Preliminary results show that both bond orders are approximately of the same quality.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija

POVEZANOST RADA