Pregled bibliografske jedinice broj: 83291
Prijenos protona u acetilacetonu, ab-initio pristup
Prijenos protona u acetilacetonu, ab-initio pristup // Brijuni conference: Space, Time and Life / Bosanac, Danko S. (ur.).
Zagreb, 2002. (poster, nije recenziran, sažetak, znanstveni)
CROSBI ID: 83291 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Prijenos protona u acetilacetonu, ab-initio pristup
(Proton transfer in acetylacetone: an ab-initio study)
Autori
Kovačević, Goran ; Matanović, Ivana ; Došlić, Nađa
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Brijuni conference: Space, Time and Life
/ Bosanac, Danko S. - Zagreb, 2002
Skup
Brijuni conference: Space, Time and Life
Mjesto i datum
Brijuni, Hrvatska, 26.08.2002. - 30.08.2002
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
Ključne riječi
acetylacetone; ab-initio calculations
Sažetak
Reaction minima and transition states, concerning proton transfer in acetylacetone were determined using Möller-Plesset ab initio and B1LYP density functional theory calculations. It is found that minima and the transition state for proton transfer have different methyl groups orientation. Intrinsic reaction path calculation has shown that the rotation of the methyl groups is not concerted with the proton transfer reaction, rather they are consecutive processes. The thermodynamical stability of the keto and enol forms of acetylacetone is explored by using G2 type calculations and it is shown to be in good agreement with experimental results.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
