The influence of Tyrozine on energetic property in Graphene Oxide: A DFT studies
محورهای موضوعی : Journal of Physical & Theoretical ChemistryRoya Ahmadi 1 , Reza Soleymani 2
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کلید واژه: DFT, Tyrosine, HOMO/LUMO, Electrophilicity,
چکیده مقاله :
Using the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene wasinvestigated. For this purpose, the Density Functional Theory (DFT) in the ground state of 6-31Gwas used, and the interaction effects of Tyrosine on Graphene was investigated through attachmentto three different base positions. Different parameters such as energy levels, the amount ofChemical Shift in different atoms, the amount of HOMO/LUMO was determined and relatedparameters like Electrophilicity scale, chemical hardness, Chemical potential, and the maximumamount of electronic charge transferred. The Graphene oxide has the capability to act as adrugnano carrier and also as a mixture with special electrical properties. The results of thisinvestigation also show that the attachment of Tyrosine Amino acid, as an organic compound, tothe chemical structure of Graphene can change these capabilities to a great extent and also increasethe role that this mixture already plays in medical, Pharmaceutical, and electronic industries.
