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

Abstract

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 basis set. The results show a good agreement when compared with the theoretical and experimental values. It is found that total ground energy of the system, HOMO-LUMO gaps energy, electrophilicity, electronegativity and chemical hardness decrease with the increasing number of electrons or acenes ring. The global chemical indices; electronegativity (χ) , electrophilicity (ɷ) and chemical hardness (ɳ) is observed to decrease as the number of electrons in acenes ring increase, whereas softness(S) and chemical potential (µ) increases with the increasing number of electrons around molecules. Also, the frontier orbital energies, Ionization energies, and electron affinity results show an improvement as compared to the acenes molecules.