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The influence of the form of molecular graph on the success of estimation of stability constants of coordination compounds (CROSBI ID 522415)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa

Raos, Nenad ; Miličević, Ante The influence of the form of molecular graph on the success of estimation of stability constants of coordination compounds // The 21st Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computor Sciences. Program & Book of Abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko (ur.). Dubrovnik: Interuniverzitetski centar Dubrovnik (IUC), 2006. str. 67-x

Podaci o odgovornosti

Raos, Nenad ; Miličević, Ante

nije evidentirano

The influence of the form of molecular graph on the success of estimation of stability constants of coordination compounds

The estimation of stability constants of coordination compounds by using the topological analysis1-4 is dependent not only on the topological indices chosen but, as well, on the constitutional formula, i. e. graph respesenting chemical species which determine the chemical equlibria. In the lecture will be discussed the influence of the form of chemical graph in calculations aimed at estimation of stability constants of copper(II) and nickel(II) mono- (ML) and bis-chalaes (ML2) with 1, 2-diaminoethanes, amino acids, and their derivatives. It will be shown that fairly good estimates (&#916; log K < 0.5 log K units) should be obtained from graphs of the ligands (L), and graphs of ML and ML2 complexes, former for the estimation of stability constants of both ML and ML2 chelates. An improvement were obtained by proposing additional binding of water molecules, as well as writing the molecular graph in an unusual way, i.e. by drawing additional bonds due to secondary ligation or hydrogen bonding. There are no substantial differences between the various models, but the results clearly show that more realistic graphs lead to better estimate of stability constants.

molecular graphs; topological indices; coordination compounds

nije evidentirano

engleski

The influence of the form of molecular graph on the success of estimation of stability constants of coordination compounds

nije evidentirano

molecular graphs; topological indices; coordination compounds

nije evidentirano

Podaci o prilogu

67-x.

2006.

objavljeno

Podaci o matičnoj publikaciji

The 21st Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computor Sciences. Program & Book of Abstracts

Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko

Dubrovnik: Interuniverzitetski centar Dubrovnik (IUC)

Podaci o skupu

The 21st Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences

poster

19.06.2006-24.06.2006

Dubrovnik, Hrvatska

Povezanost rada

Kemija