Croatica Chemica Acta, Vol. 40 No. 3, 1968.
Original scientific paper
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
Abstract
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.
Keywords
Hrčak ID:
208044
URI
Publication date:
25.10.1968.
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