Pregled bibliografske jedinice broj: 151764
DFT Functional Study of the Magnetic Properties of Dehydroannulenes
DFT Functional Study of the Magnetic Properties of Dehydroannulenes // Reactino Mechanisms ; Vol. VII : Book of Abstracts of the Seventh Internacional Conference on Reaction Mechanisms / Malthouse, P. ; More O'Ferrall, R.A. (ur.).
Dublin, 2004. (poster, međunarodna recenzija, sažetak, znanstveni)
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Naslov
DFT Functional Study of the Magnetic Properties of Dehydroannulenes
Autori
Zrinski, Irena ; Eckert-Maksić, Mirjana ; Alkorta, I. ; Elguero, J.
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Reactino Mechanisms ; Vol. VII : Book of Abstracts of the Seventh Internacional Conference on Reaction Mechanisms
/ Malthouse, P. ; More O'Ferrall, R.A. - Dublin, 2004
Skup
Internacional Conference on Reaction Mechanisms (7 ; 2004)
Mjesto i datum
Dublin, Irska, 04.07.2004. - 08.07.2004
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
magnetic properties; aromatisity; DFT study; dehydroannulenes
Sažetak
In a recent study Alkorta et al. found that B3LYP/6-31G* method failed to reproduce experimentally observed 1H NMR shift by 13.2 ppm. In an attempt to understand the origin of this anormus discrepancy we recalculated magnetic properties of tridehydro(12)annulene and three additional bicyclic dehydroannulenes by variety of density functional methods and CASSCF approach.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
