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Quantum mechanical calculations of different monomeric structures with the same electroactive group to clarify the relationship between structure and ultimate optical and electrochemical properties of their conjugated polymers

P. Tasli, Tuğba Soğancı, Sevgí Özdemír Kart, H.H. Kart, Metin Ak

2020Journal of Physics and Chemistry of Solids21 citationsDOI

Topics & Concepts

Density functional theoryHOMO/LUMOMulliken population analysisElectronegativityMonomerChemistryComputational chemistryMoleculePolymerElectronic structureMolecular orbitalConjugated systemMaterials scienceChemical physicsPhysical chemistryOrganic chemistryConducting polymers and applicationsOrganic Electronics and PhotovoltaicsNonlinear Optical Materials Research
Quantum mechanical calculations of different monomeric structures with the same electroactive group to clarify the relationship between structure and ultimate optical and electrochemical properties of their conjugated polymers | Litcius