Theoretical study of electron transfer process between fullerenesand neurotransmitters; acetylcholine, dopamineseroto[neurotransmitters].Cn complexesnin and epinephrine in nanostructures ,

Abstract Neurotransmitters are the compounds which allow the transmission of signals from one neuron to the next across synapses. They are the brain chemicals that communicate in- formation throughout brain and body. Fullerenes are a family of carbon allotropes, molecules composed entirely of carbon, that take the forms of spheres, ellipsoids, and cylinders. Various empty carbon fullerenes (C n ) with different carbon atoms have been obtained and investigated. Topological indices have been successfully used to construct effective and useful mathematical methods to establish clear relationships between structural data and the physical properti es of these materia ls. In this study, the number of carbon atom s in t he fulle renes was used as an ind ex to establish a relationship between the structures of neurotransmitters (NTs) acetylcholine (AC) 1, dopamine (DP) 2, serotonin (SE) 3, and epinephrine (EP) 4 as the well- known redox systems and fullerenes C n (n=60, 70, 76, 82, and 86) which create [NT].C n ; A-1 to A-5 up to D-1 to D-5. The relationship between the number of carbon atoms and the free energy of electron transfer (ΔG et(n) ; n=1–4) is assessed using the Rehm-Weller equation for A-1 to A-5 up to D-1 to D- 5 supramolecular [NT].C n complexes. The calculations are of fullerenes C n . The results were used to calculate the four free energy values of electron transfer (ΔG et(1) to ΔG et(4) )of the supramolecular complexes A-1 to A-8 up to D-1 to D-8 for fullerenes C 60 to C 120 . The first to fourth free activation ener- gy values of electron transfer and the maximum wavelength of the electron transfers, ΔG # et(n) and λ et (n=1–4), respectively, were also calculated in this study for A-1 to A-8 up to D-1 to D-8 in accordance with the Marcus theory. presented for the four reduction potentials ( Red. E 1 to Red. E 4 )

Keywords Fullerenes, Neurotransmitters ,Dopamine,Serotonin , Epinephrine , Rehm-Wellerequation , Free energy of electron transfer , Electron transfer properties , Activated free energy of electron transfer , Marcus theory , Molecular modeling2015