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