Applied Chemical Engineering

DFT Calculations for An Organic Structures Based on Anthracene

Ghufran Mohammed Hasan Obaid

Laser Physics Department, College of Science for Women, University of Babylon, Hilla, IRAQ

Basim abdullattef ghalib

Laser Physics Department, College of Science for Women, University of Babylon, Hilla, IRAQ

DOI: https://doi.org/10.59429/ace.v9i3.5899

Keywords: Anthracene, HOMO, LUMO, DOS, ESP and UV-Vis

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Abstract

B3LYP hybrid functional DFT was used with 6-31G basis sets for calculating the ground state properties of anthracene and its derivatives. The optimized structures were obtained from the used method after only two steps of optimization. The LUMO-HOMO gap for the reference anthracene was reduced 0.91 eV by adding di-amine and thiophene and construct structure 3. The new suggested structures based on anthracene are more electronic softness and less hard compared with anthracene. High electronic softness means the structure more reactive in which the softness is willingness to accept electrons. Structure 3 has high degeneracy of molecular orbital in comparison with the others. The new suggested structures offer an advantage in charge transfer compared to anthracene. The map of electrostatic potential and total charge density showed the active areas of high negativity are localized in sulfur in thiophene and di-amine and this give these structures high activity to interact with other species. UV-Vis spectrum showed direct transition from valence band to conduction band, this makes these structures ideal systems for use in optical devices, such as, photodetector, solar cell, and light emitted diode LED and laser diode, and indirect transition with different values of probability depending on the wave length of each spectrum and this make the structures can be used for many application, such as, transistors, rectifiers and filters as optical applications.

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