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Diels-Alder Reactivity of Benzannulated Isobenzofurans as assessed by Density Functional Theory (CROSBI ID 99342)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Margetić, Davor ; Warrener, Ronald, N. ; Dibble, Peter, W. Diels-Alder Reactivity of Benzannulated Isobenzofurans as assessed by Density Functional Theory // Journal of molecular modeling, 10 (2004), 2; 87-93-x

Podaci o odgovornosti

Margetić, Davor ; Warrener, Ronald, N. ; Dibble, Peter, W.

engleski

Diels-Alder Reactivity of Benzannulated Isobenzofurans as assessed by Density Functional Theory

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.

Diels-Alder; cycloaddition; dienes; isobenzofurans; DFT; Calculations

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Podaci o izdanju

10 (2)

2004.

87-93-x

objavljeno

1610-2940

0948-5023

Povezanost rada

Kemija

Indeksiranost