Theoretical studies on the molecular switch of ortho-triphenyl

In research electron-transport properties of o-terphenyl and products of its electrocyclization reaction is investigated with the nonequilibrium Green function combined with density functional theory. o-terphenyl is a photosensitive π-conjugated molecule, whose electronic and geometric structures can be changed upon photoirradiation. By photoexcitation, o-terphenyl give triphenylene through transient intermediate, 1,4-dihydrotriphenylene. The two isomers of this photocyclization reaction differ in their geometrical and electrical structures. The steric hindrance between hydrogen atoms prevents the o-terphenyl from assuming a planar structure. As a result, in the open-ring isomer, the π-electrons are localized in the two aryl groups and π-conjugation is decreased. Geometry optimizations of these molecules have been performed with the Gaussian 09 program at the hybrid density functional B3LYP level of theory combined with the 6-31G(d,p) basis set. We performed electron-transport calculations with the ATK 13.8.1 program.By conducting recent experiments on molecular wires, where a molecule is placed between two electrodes and passes through the electric current, such as the conductivity of some of the alkanes that can act as a wiper, is very much taken into consideration. This important feature of molecules can occur in response to a change in applied voltage difference. 1-3

کلیدواژه ها:

π-Conjugated ، O-Terphenyl ، Triphenylene ، Photosensitive ، 1 ، 4-Dihydrotriphenylene.