


Volume 20 No 10 (2022)
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Theoretical Study ofOptoelectronic Properties ofPorphyrin and Porphyrin DerivativesVia TD-DFT
Ashraq T. Atwan , Mohammed L. Jabbar
Abstract
For decades, have taken inspiration from nature in an attempt to mimic biological systems with artificial analogues.
There has been a particular emphasis on porphyrins, which have been studied extensively due to their abundance in
biological systems and fundamental importance to life on earthin this work, the impact of changing the focal metal
was thought about, as titanium metal and cadmium metal were utilized. As well as adding chlorine atom to the focal
metal, as well as concentrating on the impacts of various closures of the compound, once by making hydrogen at the
meso-closes and again by making phenyl rings at the meso-closes. Furthermore, information on all past impacts on
optical properties and their improvement. For instance, the energy of filled and HOMO and LUMO, the energy
gap,dipole moment, polarizability,hyperpolarizability,wavelength of maximum emission,vertical excited of energy
and oscillator strength.It very well may be seen that the chose materials have a lower energy gap than the pure
porphyrin. The energy gap of the mixtures examined, which are all situated in the semiconducting localecan thusly
be utilized in significant electronic applications like sensors, transistors and solar cells. All computations were done
with the Gaussian 09 programming package
Keywords
Porphyrin, TD-DFT, Energy Gap, Metals, Optoelectronic.
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