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Molecular Geometry and Electronic Structure of Heptalentropones and Heptalendiones

Giuseppe Buemi ; Dipartimento di Scienze Chimiche, Universita di Catania, Viale A. Doria 6, 95125 Catania, Italy
Felice Zuccarello ; Dipartimento di Scienze Chimiche, Universita di Catania, Viale A. Doria 6, 95125 Catania, Italy

Puni tekst: engleski, pdf (5 MB) str. 745-756 preuzimanja: 72* citiraj
APA 6th Edition
Buemi, G. i Zuccarello, F. (1986). Molecular Geometry and Electronic Structure of Heptalentropones and Heptalendiones. Croatica Chemica Acta, 59 (3), 745-756. Preuzeto s https://hrcak.srce.hr/177302
MLA 8th Edition
Buemi, Giuseppe i Felice Zuccarello. "Molecular Geometry and Electronic Structure of Heptalentropones and Heptalendiones." Croatica Chemica Acta, vol. 59, br. 3, 1986, str. 745-756. https://hrcak.srce.hr/177302. Citirano 26.09.2020.
Chicago 17th Edition
Buemi, Giuseppe i Felice Zuccarello. "Molecular Geometry and Electronic Structure of Heptalentropones and Heptalendiones." Croatica Chemica Acta 59, br. 3 (1986): 745-756. https://hrcak.srce.hr/177302
Harvard
Buemi, G., i Zuccarello, F. (1986). 'Molecular Geometry and Electronic Structure of Heptalentropones and Heptalendiones', Croatica Chemica Acta, 59(3), str. 745-756. Preuzeto s: https://hrcak.srce.hr/177302 (Datum pristupa: 26.09.2020.)
Vancouver
Buemi G, Zuccarello F. Molecular Geometry and Electronic Structure of Heptalentropones and Heptalendiones. Croatica Chemica Acta [Internet]. 1986 [pristupljeno 26.09.2020.];59(3):745-756. Dostupno na: https://hrcak.srce.hr/177302
IEEE
G. Buemi i F. Zuccarello, "Molecular Geometry and Electronic Structure of Heptalentropones and Heptalendiones", Croatica Chemica Acta, vol.59, br. 3, str. 745-756, 1986. [Online]. Dostupno na: https://hrcak.srce.hr/177302. [Citirano: 26.09.2020.]

Sažetak
The molecular geometries of 8-H-cycloheptatropone (I), 8-H-
-cycloheptatropolone (II), 2-methoxy-8-H-cycloheptatropone (III),
heptalen-1,8-dione (IV), 7-methoxy-heptalen-1,8-dione (V), 9-methoxy- heptalen-1,8-dione (VI) were fully optimized at lVIINDOj3
level. Heptalen-2,3-dione was also taken into account. The electronic
structures of the above molecules were studied by means of INDOjS method and the importance of doubly excited configurations
was tested at CNDO/S level. In all compounds a remarkable »single« and »double« bond alternation was found. Hydroxy and methoxy substitution affects the geometry of the ring where the substitution occurs whilst the unsubstituted ring unđergoes minor 01' negligible changes. The electronic transitions agree well enough with the experimentally available absorption maxima; a strong transition is predicted in the neighborood of 200 nm. Several of these transitions
can be correlated with those of tropone and tropolone: on the whole they are not, 01' negligibly, affected by double excitations except those Iying in the range of 5 eV and the ones at 4.29 eV and 4.82 eV of heptalen-2,3-dione.

Hrčak ID: 177302

URI
https://hrcak.srce.hr/177302

Posjeta: 134 *