Photo-induced charge transfer at molecular heterojunctions has gained particular interest due to the development of organic solar cells (OSC) based on blends of electron donating and accepting materials. While charge transfer between donor and acceptor molecules can be described by Marcus theory, additional carrier delocalization and coherent propagation might play the dominant role. Here, we d...

A number of persistent 2,6-di-tert-butylphenoxyl based radicals were synthesized as models for unpaired spin delocalization as a function of conjugation pathway, and were investigated by ESR and UV-vis spectroscopy. Phenoxyl spin delocalizes significantly onto a para-phenyl ring, but further delocalization through a meta-vinyl or meta-carbonyl linkage is not detectable by ESR hyperfine coupling...

The influence of electronic symmetry on triplet state delocalization in linear zinc porphyrin oligomers is explored by electron paramagnetic resonance techniques. Using a combination of transient continuous wave and pulse electron nuclear double resonance spectroscopies, it is demonstrated experimentally that complete triplet state delocalization requires the chemical equivalence of all porphyr...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

The bis-Schiff base title compound, C(20)H(16)N(2)O(4)·C(7)H(8), crystallized as a toluene solvate. In the solid state, it is present as its prototropic tautomer formed by transfer of one of the ortho-hydroxyl H atoms. The proton transfer is accompanied by a shift of electron pairs, as is evident from the observed C-O and C-N bond distances of 1.305 (2) and 1.315 (2) Å, which are largely consis...