Abstract
In this work, two kinds of novel thiophene-aniline polymers, were studied through theoretical protocols in order to find new insights about the polymerization mechanism, the chemical structure and optical properties exhibited by this kind of conducting materials. The dual descriptor—a local reactivity descriptor derived from conceptual density functional theory— and the condensed electrophilic Fukui index were used to describe the most probable sites of polymerization. Frontier orbitals energies were calculated to predict the band gap of both polymeric films. All results demonstrated how theoretical protocols help in the understanding of chemical polymerization mechanism and in the prediction of relevant properties, which can accelerate the synthesis process of new monomers
Highlights
Conducting polymers are conjugated organic materials well known for their exceptional environmental stability, processability and electroactivity
The ultimate utility of conducting polymers relies on the ability to optimize properties for a given application, for example to improve conductivity, the energy difference between frontier orbitals can be tuned by the synthesis of appropriate monomers capable of reducing this quantity
This is the case of two novel monomers and their corresponding polymers: 4(2-thiophen)-aniline (4,2TA) and 4-(3-thiophen)-aniline (4,3TA) which are electron donor, and exhibit a reduced band gap (Eg)[5,6,7]
Summary
Conducting polymers are conjugated organic materials well known for their exceptional environmental stability, processability and electroactivity In recent years they have found worldwide attention because of their application in a diversity of devices such as organic light emitting diodes[1,2], photovoltaics[2], supercapacitors[3] and biosensors[4]. The ultimate utility of conducting polymers relies on the ability to optimize properties for a given application, for example to improve conductivity, the energy difference between frontier orbitals can be tuned by the synthesis of appropriate monomers capable of reducing this quantity This is the case of two novel monomers and their corresponding polymers: 4(2-thiophen)-aniline (4,2TA) and 4-(3-thiophen)-aniline (4,3TA) (see Figure 1) which are electron donor, and exhibit a reduced band gap (Eg). It delivers new insights on material science, helps in the rational designing process of new molecular structures with improved properties and gives relevant information about the density and electronic structure
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