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


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 (međunarodna recenzija, članak, znanstveni)


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


Projekt / tema
0098056

Ustanove
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Davor Margetić (autor)

Citiraj ovu publikaciju

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 (međunarodna recenzija, članak, znanstveni)
Margetić, D., Warrener, Ronald, N. & Dibble, Peter, W. (2004) Diels-Alder Reactivity of Benzannulated Isobenzofurans as assessed by Density Functional Theory. Journal of Molecular Modeling, 10 (2), 87-93.
@article{article, year = {2004}, pages = {87-93}, keywords = {Diels-Alder, cycloaddition, dienes, isobenzofurans, DFT, Calculations}, journal = {Journal of Molecular Modeling}, volume = {10}, number = {2}, issn = {0948-5023}, title = {Diels-Alder Reactivity of Benzannulated Isobenzofurans as assessed by Density Functional Theory}, keyword = {Diels-Alder, cycloaddition, dienes, isobenzofurans, DFT, Calculations} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Scopus
  • MEDLINE


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