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Molecular Orbital Calculations for Some Bithiophenes and Bifurans

N. Trinajstić ; Institute »Ruder BoskoviC«, Zagreb, Croatia, Yugoslavia
A. Hinchliffe ; Chemistry Department, The University, Sheffield 10, England

Sažetak

Molecular orbital calculations in the framework of PariserParr-
Pople theory are applied to some of the ground state properties
and to the UV spectra of 3,3'-bithiophene, 3,3'-bifuran, 2,2'-bithiophene
and 2,2'-bifuran. Good agreement has be.en obtained
between the observed and calculated values for the first :n:-:n:*
electronic transition in all the molecules examined.

Ključne riječi

Hrčak ID:

208044

URI

https://hrcak.srce.hr/208044

Datum izdavanja:

25.10.1968.

Posjeta: 699 *