Naslov
Prijnos 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
Humboltd reserch conference on computational chemistry / Aleksandrov, Hristiyan, A.; Vayssilov, Georgi, N. - Sofija, 2002

Skup
Humboltd reserch conference on computational chemistry

Mjesto i datum
Veliko Trnovo, Bugarska, 30.10.2002. - 03.11.2002

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
acetylacetone; anharmonic coupling; ab-initio calculations
(acetilaceton; anharmoničko sprezanje; ab-initio računi)

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. The position and shape of the OH stretching band in acetylacetone have been calculated using Density Functional Theory with the B1LYP functional. Our analysis reveals strong anharmonic coupling between four vibrational modes; the OH stretching, two OH bending (in plane and out-of plane), and the H-bond stretching mode. Accurate vibrational calculations in the resulting four-dimensional normal coordinate subspace are presented.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA