Download Computational analysis on photo-electron transfer processes of

Computational analysis on photo-electron transfer processes of
carbazolo-carbazole derivatives
Our earlier studies on carbazolo-carbazole derivatives had proven that they
are efficient organic dye sensitizers for applications in molecular photovoltaics.
Analysis on photonic -electron transfer mechanisms of these molecular
structures were not found in the literature. Carbazolo -carbazole (CC) molecule is
known to be a -electron rich molecule, and it is an excellent -electron donor
absorbing the visible light. The TD-DFT calculations indicated that the cyano acrylic tail moiety of CC-1, CC-2 molecules withdraws -electrons from
carbazaolocarbazole ring upon irradiation while carbazolo -carbazole part behave
as a -electron donor. As a result, the whole molecular structure becomes double
centers of -electron acceptor and donor parts. These properties somehow
simulate the chlorophyl molecule of nature. In constrast to chlorophyl and its
derivatives, carbazolo-carbazole derivatives do not contain inorganic metal ions.
On the light of these analysis, the CC-1 and CC-2 molecular structures can be
employed at photochemical/photosynthesis reactions, such as chlorophyl of the
nature.
Carb
CC-1
Me_carb
CC-2