Pregled bibliografske jedinice broj: 270904
The influence of the form of molecular graph on the success of estimation of stability constants of coordination compounds
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. (poster, nije recenziran, sažetak, stručni)
CROSBI ID: 270904 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
The influence of the form of molecular graph on the success of estimation of stability constants of coordination compounds
Autori
Raos, Nenad ; Miličević, Ante
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, stručni
Izvornik
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), 2006
Skup
The 21st Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences
Mjesto i datum
Dubrovnik, Hrvatska, 19.06.2006. - 24.06.2006
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
Ključne riječi
molecular graphs; topological indices; coordination compounds
Sažetak
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.
Izvorni jezik
Ostalo
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
0022016
Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb
