Synthesis and characterization of three novel-perfluoro-oligothiophenes ranging in length from the trimer to the pentamer

Article Abstract:

The synthesis and characterization of three perfluorinated oligothiophenes, ranging in length from the trimer to the pentamer (PF(sub -n)T, with n = 3, 4, or 5), are reported. DFT and TDDFT quantum chemical calculations are performed to determine the optimized molecular structure, equilibrium atomic charges distribution, energies and topologies of the frontier molecular orbitals (MO) around the gap, vibrational normal modes associated with the most outstanding Raman scatterings and vertical one-electron excitations that give rise to the main optical absorptions.

Japan, Raman effect, Properties, Structure, Thiophene

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Synthesis and characterization of a novelterthiophene-based quinodimethane bearing a 3,4-ethylenedioxythiophene central unit

Article Abstract:

The synthesis and a combined spectroscopic and density functional theoretical characterization of a 3',4'-ethylenedioxy-5,5"-bis(dicyanomethylene)-5,5"-dihydro-2,2':5',2"-terthiophene analogue of7,7,8,8-tetracyanoquinodimethane (TCNQ) is presented. The minimum energy molecular geometry about the equilibrium atomic charge distribution, topologies and energy of the frontier orbital around the gap and heteroquinoid trimer could act as a promising prospect in organic field-effect transistor applications.

Methane, Spectrum analysis, Spectroscopy

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Combined spectroscopic and theoretical study of narrow band gap heterocyclic co-oligomers containing alternating aromatic donor and omicron-quinoa acceptor units

Article Abstract:

Density-functional theory calculations were used to study the relationship between the molecular structure and the optical and vibrational properties of two narrow band pi-conjugated co-oligomers. The resulting rigid coplanar arrangement of rings enhances the degree of pi configuration and reduces band gap.

Science & research, Research, Heterocyclic compounds, Molecular structure, Optical properties

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