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
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 (Δ 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