Pregled bibliografske jedinice broj: 110189
Diels-Alder Reactivity of Benzannulated Isobenzofurans as assessed by Density Functional Theory
Diels-Alder Reactivity of Benzannulated Isobenzofurans as assessed by Density Functional Theory // Journal of Molecular Modeling, 10 (2004), 2; 87-93 (međunarodna recenzija, članak, znanstveni)
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Naslov
Diels-Alder Reactivity of Benzannulated Isobenzofurans as assessed by Density Functional Theory
Autori
Margetić, Davor ; Warrener, Ronald, N. ; Dibble, Peter, W.
Izvornik
Journal of Molecular Modeling (0948-5023) 10
(2004), 2;
87-93
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Diels-Alder; cycloaddition; dienes; isobenzofurans; DFT; Calculations
Sažetak
DFT calculations at the B3LYP/6-31G* level of theory for isobenzofuran and eleven benzannulated derivatives have been performed in order to compare their relative reactivities as dienes in Diels-Alder reactions. The transition state energies for their reactions with ethylene have been determined and shown to form a linear correlation between activation energies and structure count ratios. Different measures of aromaticity of benzannulated IBFs indicate the decrease in the aromaticity is reflected on their reactivity as a dienes in Diels-Alder reaction.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
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