DESCRIPTION OF ELECTRON DONOR-ACCEPTOR COMPLEXES BY A SIMPLE MO METHOD - COMPARISON OF SPECTRAL PROPERTIES OF SYMMETRICAL DAD AND ASYMMETRIC ADD COMPLEXES
Mf. Budyka et Nd. Sokolov, DESCRIPTION OF ELECTRON DONOR-ACCEPTOR COMPLEXES BY A SIMPLE MO METHOD - COMPARISON OF SPECTRAL PROPERTIES OF SYMMETRICAL DAD AND ASYMMETRIC ADD COMPLEXES, SPECT ACT A, 51(13), 1995, pp. 2379-2383
The spectral properties of the 1:1 and symmetric and asymmetric 2:1 el
ectron donor-acceptor complexes are considered in the framework of the
Huckel MO LCAO method. It is shown that on formation of the 2:1 compl
ex a red shift of the charge-transfer band with respect to that of the
1:1 analogue can be expected, which is particularly noticeable for th
e asymmetric complex. An increase of the band intensity can be also ex
pected, this being more marked for the symmetric 2:1 complex. The resu
lts obtained are in qualitative agreement with calculations using the
INDO/S formalism but do not correlate in part with the extended Mullik
en approach.