DFT study of the electronic structure of anthracene derivatives in their neutral, anion and cation forms

• Published in: Journal of physics. B, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2008-10, Vol.41 (20), p.205701-205701 (7)
• Main Authors: Kukhta, A V, Kukhta, I N, Kukhta, N A, Neyra, O L, Meza, E
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Ionization potentials, electron affinities, molecular core binding energy; Molecular properties and interactions with photons; Physics; Properties of molecules and molecular ions
• ISSN: 0953-4075; 1361-6455
• DOI: 10.1088/0953-4075/41/20/205701

Anthracene and its simplest derivatives with electron-accepting (anthraquinone) and electron-donating (diaminoanthracene) properties in their anionic, neutral and cationic charge states are investigated using the density functional theory. The effect of addition and removal of the electron on the bond lengths, atomic charges, frontier orbitals, ionization potential (IP), electron affinity (EA) and reorganization energy is considered. The computed IP, EA and optical gaps are in rather good agreement with available experimental data.