DFT Functional Study of the Magnetic Properties of Dehydroannulenes (CROSBI ID 497299)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Zrinski, Irena ; Eckert-Maksić, Mirjana ; Alkorta, I. ; Elguero, J.
engleski
DFT Functional Study of the Magnetic Properties of Dehydroannulenes
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.
magnetic properties; aromatisity; DFT study; dehydroannulenes
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Podaci o prilogu
2004.
objavljeno
Podaci o matičnoj publikaciji
Malthouse, P. ; More O'Ferrall, R.A.
Dublin:
Podaci o skupu
Internacional Conference on Reaction Mechanisms (7 ; 2004)
poster
04.07.2004-08.07.2004
Dublin, Irska
