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Tytuł artykułu

The Influence of Fluorine Substitution on Diels-Alder Reaction of 3-Vinylcoumarin and Ethylene

Identyfikatory
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Density Functional Theory (DFT) has been applied to study the concerted mechanism of the Diels-Alder reaction between 3-vinylcoumarin and ethylene, as well as their fluorinated analogues. The main goal was to establish the fluorine influence on reactivity and structure of transition state (TS) and predict the reaction path. Computations were performed at the B3LYP/6-31G* level, which allowed to optimise the structure of reactants and products.
Rocznik
Strony
1523--1528
Opis fizyczny
Bibliogr. 14 poz., rys.
Twórcy
autor
  • Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland
  • Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland
autor
  • Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland
Bibliografia
  • 1. Bissell E.R., Mitchell A.R. and Smith R.E., J. Org. Chem., 45, 2283 (1980).
  • 2. Work presented at the National Meeting of the ACS (’97) by C.A. Roney.
  • 3. Schimitschek E.J., Trias J.A., Hammond P.R. and Atkins R.L., Optics Commun., 11, 352 (1974).
  • 4. Mtihlpfordt A., Schanz R., Emsting N.P., Farztdinov V. and Grimme S., Phys. Chem. Chem. Phys., 1, 3209(1999).
  • 5. Fletcher A.N., Pietrak M.E. and Bliss D.E., Appl. Phys. B, 42, 79 (1987).
  • 6. Gee K.R., Haugland R.P. and Sun W„ Pat. US 5, 830, 912.
  • 7. Li H.Y. and Boswell G.A., Tetrahedron Lett., 37 (10), 1551 (1996).
  • 8. Minami T.,Matsumoto Y., Nakamura S., Koyanagi S.and Yamaguchi M., J. Org. Chem.,57, 167(1992).
  • 9. Hudlicky M. and Pavlath A.E., Organic Fluorine Compounds II, A Critical Review, ACS Monograph, American Chemical Society, Washington, DC 1995.
  • 10. Houk K.N., Acc. Chem. Res., 8, 361 (1975).
  • 11. Becke A.D..J. Chem. Phys., 98, 5648 (1993).
  • 12.Houk K.N., Li Y and Evanseck J.D., Angew. Chem. Int. Ed. Engl., 31, 682 (1992).
  • 13. Goldstein E., Beno B. and Houk K.N., J. Am. Chem. Soc., 118, 6036 (1996). 
  • 14. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski' Montgomery J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K. N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adam Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q, Morokuma K., Malick D.K., Rabuck/ Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Stefanov B.B., Liu G., Liashenko A., Pis P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M. A., Peng C.J., Nanayal A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B.G., Chen W., Wong M.W., Andres Head-Gordon M., Replogle E.S. and Pople J.A., Gaussian 98 (Revision A. 1), Gaussian, Inc., Pittsburg PA, 1998.
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ1-0022-0018
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