Pregled bibliografske jedinice broj: 360575
Density Functional Study of Vanadium(V)-Hydroxamates
Density Functional Study of Vanadium(V)-Hydroxamates // Abstracts of then Third Humboldt Conference on Computational Chemistry
Varna: Alexander von Humboldt Stiftung, 2006. (poster, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 360575 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Density Functional Study of Vanadium(V)-Hydroxamates
Autori
Vinković Vrček, Ivana ; Biruš, Mladen ; Bühl, M.
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Abstracts of then Third Humboldt Conference on Computational Chemistry
/ - Varna : Alexander von Humboldt Stiftung, 2006
Skup
Humboldt Conference on Computational Chemistry (3 ; 2006)
Mjesto i datum
Varna, Bugarska, 24.06.2006. - 28.06.2006
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
DFT; hydroxamates; vanadium(V)
Sažetak
We have carried out DFT calculations for all possible isomers, conformers and rotamers of monocationic and dicationic V(V) complexes of hydroxamic acid derivatives (HU, AHA, NMAHA and NMHU in Scheme 2.) to evaluate several aspects related to their structural preferences and electronic structure. In addition, neutral V(V) complexes with above mentioned ligands were also extensively examined. For all complexes under investigations both hexacoordination and pentacoordination modes were included. Special attention was attempted to investigate possible sites of protonation in these complexes.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb
