ON THE ELECTRONIC-STRUCTURE OF BARRELENE-BASED RIGID ORGANIC DONOR-ACCEPTOR SYSTEMS - A COMPARISON OF INDO S-CI CALCULATIONS WITH ABSORPTION AND FLUORESCENCE EMISSION-SPECTRA
T. Fox et al., ON THE ELECTRONIC-STRUCTURE OF BARRELENE-BASED RIGID ORGANIC DONOR-ACCEPTOR SYSTEMS - A COMPARISON OF INDO S-CI CALCULATIONS WITH ABSORPTION AND FLUORESCENCE EMISSION-SPECTRA, Chemical physics, 175(2-3), 1993, pp. 357-367
We investigate at the INDO/S-CI level the electronic structure of a se
ries of barrelene-based organic donor-acceptor molecules exhibiting ph
oto-induced charge separation even in nonpolar solution. Results for e
xcitation energies, oscillator strengths, and excited state dipole mom
ents are compared to static UV absorption and fluorescence emission sp
ectra. Satisfactory agreement is obtained for transition energies and
excited state dipole moments if the induced part of the dipole moment
of the donor-acceptor molecules in solution is properly taken into acc
ount. A particular focus lies on the conditions that foster the occurr
ence of low-lying charge-transfer states.