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Title

Evaluating Adsorption of Proline Amino Acid on the Surface of Fullerene (C60) and Carbon Nanocone by Density Functional Theory

Year: 1398
COI: JR_CHM-4-1_006
Language: EnglishView: 254
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Authors

Roya Ahmadi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Mohammad Reza Jalali Sarvestani - Young Researchers and Elite Club, Yadegar-e-Imam Khomeini(RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran
, Razieh Taghavizad - Department of Biology, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Naser Rahim - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran

Abstract:

Determination of proline is of great importance and investigating the interaction of this amino acid with nanostructures play a key role in the construction of novel appropriate sensors for proline measurement. In this regard, proline adsorption on the surface of fullerene and carbon nanocone was studied by density functional theory. For this purpose, the structures of fullerene, nanocone, proline and proline-adsorbent complexes at two different configurations were optimized geometrically. Then, IR and Frontier molecular orbital calculations were done in the temperature range of 298.15-398.15 K at 10˚ intervals. The obtained adsorption energies, adsorption enthalpy changes, Gibbs free energy variations and thermodynamic equilibrium constants showed that the adsorption of proline on the surface of nanocone is exothermic, spontaneous, one sided and experimentally feasible. In this sense, proline adsorption on the fullerene is endothermic, non-spontaneous, balanced and experimentally impossible. The achieved specific heat capacity values reveal that carbon nanocone can be used in the development of thermal sensors for the determination of proline. The effect of temperature on the adsorption process was also checked out and the results indicate that 298.15 is the optimum temperature for the studied procedure. Some HOMO-LUMO parameters such as energy gap, electrophilicity, maximum charge capacity, chemical hardness and chemical potential were also evaluated. Accordingly, the findings demonstrate that carbon nanocone can be utilized in the electrochemical determination of proline.

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This Paper COI Code is JR_CHM-4-1_006. Also You can use the following address to link to this article. This link is permanent and is used as an article registration confirmation in the Civilica reference:

https://civilica.com/doc/941825/

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Ahmadi, Roya and Jalali Sarvestani, Mohammad Reza and Taghavizad, , Razieh and Rahim, Naser,1398,Evaluating Adsorption of Proline Amino Acid on the Surface of Fullerene (C60) and Carbon Nanocone by Density Functional Theory,https://civilica.com/doc/941825

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