Theoretical study of chemical properties of Fulleromethyldopa and derivatives

Pirahan Foroush, Mandana; Alah Karam, Laleh

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	Theoretical study of chemical properties of Fulleromethyldopa and derivatives
Article 5, Volume 5, Issue 1 - Serial Number 12, Winter 2018, Page 442-448 PDF (279.17 K)
Document Type: Research Paper
Authors
Mandana Pirahan Foroush^* ; Laleh Alah Karam
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Abstract
In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the gas phase were performed on structural of methyl dopa (MD) and fulleromethyle dopa (FMD) with different halogen substitutions. In the other hand some different properties such as HOMO and LUMO levels, Chemical hardness, Energy gap, Conductivity, ΔNmax and Dipole moment value were studied. Also the activity of chemical sites such as acid and base site and the hydrogens of benzene ring were investigated. The result showed that the value of energy gap and chemical hardness decreased by linking structure of methyl dopa to fullerene (C₆₀) and the value of Chemical potential, ΔNmax and Dipole moment were increased in fullerene methyl dopa (FMD). However, after binding of methyldopa to fullerene, acidic sites, it is more acidic than before link. And the activities of the alkali site are reduced. These structures showed that change in substitution (X=F, Cl, Br and H) changed values of these parameters. These changes show dependency of the results on power of electro negativity and atomic radius of substitution X. Finally, the data were compared and discussed.
Keywords
DFT; Electrophilicity; Chemical hardness and Chemical potential


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