Effects of delocalised pi-electrons around the linear acenes ring (n = 1 to 7): An electronic properties through DFT and quantum chemical descriptors

• Main Authors: Musa, A., Saeed, M. A., Shaari, A., Sahnoun, R., Lawal, M.
• Format: Article
• Published: Taylor and Francis Ltd. 2015
• Subjects: QC Physics
• Online Access: http://eprints.utm.my/id/eprint/58418/; http://dx.doi.org/10.1080/00268976.2014.993734
• Institution: Universiti Teknologi Malaysia

Π-electrons in chemical structure are the unique part of the fundamental particles that modify many interesting properties among the organic semiconductor molecules. By comparing the ground state energy, electronic properties and chemical indices within RHF/6-311G, B3LYP/6-311(G), B3LYP/6-311G(d,p), MP2/6-311G* and Cam-B3LYP/aug-cc-pvdz basis set at level of the theory, we identify that the resonance and the inductive effect of the delocalisation of electrons around the acene molecules could be responsible for acenes electronic and chemical properties. The total energies, energy gaps, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy gaps, electron affinity and ionisation potential are close to the experimental and theoretical results. Among the chemical indices, electrophilicity (ω), electronegativity (χ) and chemical hardness (η) observed to decrease as the acenes ring increasing, whereas the softness (S) and chemical potential (μ) increase with increasing the number of carbons around the acene molecules. The study is extended to electronics and chemical properties of the acene.