Theoretical study to evaluate polyfuran electrical conductivity and methylamine, methoxy substituent effects

Electrical Conductance and Diode-Like Behavior of Substituted Azulene

“…The cyano groups at the same positions enhance the current by 8 μA compared to the unsubstituted azulene dithiolate. The effect of substituents on the HOMO and LUMO energies and, hence, on the current has been discussed previously for different systems. ,− ,− Replacing H atoms of the benzene ring by methoxy and cyano groups shifts the HOMO up and down and then to increase and decrease, respectively, electrical conductivity of the benzene molecular junction . For azulene-like molecules (with benzene and naphthalene rings sandwiched between the heptagon and pentagon rings), replacing H atoms of the azulene rings at positions 4,8- and 1,3- by F and NH 2 , respectively, increases the electron transport when the systems are wired between two gold electrodes from the 2,6-position …”

“…Since the first prediction of single molecular rectifier by Aviram and Ratner in 1974 and its experimental verification by Metzger and his collaborators, there is a great interest in the field of molecular electronics. Both theory and experiment have contributed to the progress of this area of research. − Compared to alternant hydrocarbons, a limited number of experimental and theoretical electron transport investigations studied some nonalternant hydrocarbons such as azulene, see Chart . − Azulene is an interesting system because of its unique electronic properties such as a large permanent dipole moment. − In azulene, the highest occupied molecular orbital (HOMO) has a large amplitude at positions 1, 3, 5, and 7, whereas the lowest unoccupied molecular orbital (LUMO) has the significant amplitude at positions 2, 4, 6, and 8. Therefore, substitution by electron donating and/or withdrawing groups at these positions can tune the optical and electrical properties of azulene …”

“…Functionality of organic compounds can be fine-tuned to desired properties through substitution. Nature of electron demand of substituents influences electron transport positively or negatively. ,− Therefore, our objective from this work is to study electron transport through substituted azulene when wired between semi-infinite gold electrodes from different positions along and across the molecule.…”

New bridged oligofuran for optoelectronic applications

“…The choice of octafuran (8Fu) as a model structure of parent polymer could make easy several theoretical studies of PFu properties [22]. Thus, we restricted the following studies to the data given by bridged 8Fu.…”

Density Functional Theory on the Polymerization of Diaminofluorene

“…predicted in 1931 by Go¨ppert-Mayer1 and then observed in 1961 by Kaiser and Garrett,2 two-photon absorption phenomena are of a great interest for new technologies.3 Several strategies have since been developed cular materials exhibiting strong two-, and the synthesis of conjugated organic molecular compounds is one of them.4,5 However, photon absorption properties of most of these molecular organic compounds are based on intramolecular acceptor or substituted strategy), 6,7,8,9,10 which makes the most efficient ones colored and then incompatible with some specific applications in the In recent years, research in heterocyclic conducting polymers has received a great deal of attention due to the tune their optical and electronic properties via chemical modification of their structures, in addition to the ease in chemical and electrochemical synthesis(16)(17)(18)(19)(20). Several electro-polymerization kinetic models have been proposed.…”