Ground state energy, electronic and chemical properties: an investigation of linear acenes (n=1 to 7) linked thiophene for organic electronic material

• Main Authors: Saeed, Mohammad Alam, Shaari, A., Sahnoun, Riadh, Yusoof, Masood, Musa, Auwalu
• Format: Conference or Workshop Item
• Language: English
• Published: 2015
• Subjects: QD Chemistry
• Online Access: http://eprints.utm.my/id/eprint/62233/1/MohammadAlamSaeed2015_GroundStateEnergyElectronicandChemicalProperties.pdf; http://eprints.utm.my/id/eprint/62233/
• Institution: Universiti Teknologi Malaysia

We report a theoretical study of linear acene (n=1 to 7) linked thiophene functionality. The total ground state energies, HOMO-LUMO energy gap, frontier orbitals energies, electron affinity and ionization potential are calculated at DFT-B3LYP/6-311G* and MP2/6-311G* exchange level of the theory and...