Tytuł artykułu
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Abstrakty
1H and13C NMR spectra of 2-acylcyclopentane-1,3-dione [acyl = formyl (1); acetyl (2)] and 2,6-dioxocyclohexanecarboxylic acid (3) have beenmeasured. The optimummolecular structures of endo- and exo-enolic forms of investigated objects in solution have been found using DFT method with B3LYP functional and 6-311G(2d,p) basis set. The theoretical values of the NMR parameters have been then calculated using GIAO-DFT method with the same functional and basis set. The theoretical data obtained for compounds 1–3 have been used to interpret their experimental NMR spectra in terms of the equilibrium between different tautomers. It has been found that for investigated triketones an endo-tautomer overwhelmingly prevails.
Słowa kluczowe
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Czasopismo
Rocznik
Tom
Strony
1449--1455
Opis fizyczny
Bibliogr. 17 poz., rys.
Twórcy
autor
autor
autor
- Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warszawa, Poland, przemsz@ch.pw.edu.pl
Bibliografia
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- 4. Kavana M. and Moran G.R., Biochemistry, 42, 10238 (2003).
- 5. (a) Brownlee J.M., Johnson-Winters K., Harrison D.H.T. And Moran G.R., Biochemistry, 43, 6370 (2004); (b) Neidig M.L., Decker A., Kavana M., Moran G.R. and Salomon E.L, Biochem. Biophys. Res. Commun., 338, 206 (2005).
- 6. Lee D.L., Knudsen Ch.G., Michaely W. J., Chin H.-L., Nguyen N.H., Carter Ch.G., Cromartie T.H., Lake B.H., Shribbs J.M. and Fraser T., Pescid. Sci., 54, 377 (1998).
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- 14. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone Y, Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Yoth G.A., Salvador R, Dannenberg J.J., Zakrzewski Y.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.Y, Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P, Komaromi L, Martin R.L., Fox D.J., Keith T, Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gili P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C. and Pople J.A., Gaussian 03, Revision B.05, Gaussian, Inc.: Pittsburgh, PA, 2003.
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Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ5-0014-0079