Potential of metalefullerene hybrids as strong nanocarriers for cytosine and guanine nucleobases: A detailed DFT study

Ali Shokuhi Rad,Sadegh Mehdi Aghaei 한국물리학회 2018 Current Applied Physics Vol.18 No.2

In this article, the adsorption of cytosine and guanine molecules on the surface of Cr-doped C20 fullerene (C19Cr) and Ni-doped C20 fullerene (C19Ni) are studied using first-principles density functional theory (DFT) calculations. In order to thoroughly comprehend the influences of the molecules on the metalfullerene complexes, the geometric parameters, the binding energies, transferred charges, the magnitude of dipole moments, thermochemical parameters, frontier molecular orbitals, and the global indices of activities are calculated. The results highlighted that the interactions of both cytosine and guanine molecules with metal-fullerene complexes are highly exothermic, suggesting that these molecules might be chemisorbed on their adsorbents. The C19Cr exhibits a better adsorption behavior toward the molecules compared to C19Ni, and cytosine has the higher binding energies with metal-fullerene complexes in comparison with guanine. Further analyses showed that the C19Cr experiences significant changes in its electronic properties upon adsorption of the cytosine molecule. However, the small variations in the electronic properties of C19Ni after complexation with guanine indicate that this complex is not sensitive to the guanine. Furthermore, the results of frontier molecular orbital reveal the strong (moderate) interactions between the C19Cr with the cytosine (guanine) molecule and moderate (weak) interactions between the C19Ni with the cytosine (guanine) molecule. Therefore, the C19Cr and C19Ni have moderate sensitivities to cytosine and guanine molecules. More excitingly, our findings divulge promising potential of the Cr-fullerene complex as a biochemical adsorbent for cytosine.

Lewis acid-base surface interaction of some boron compounds with N-doped graphene; first principles study

Ali Shokuhi Rad,Arvin Shadravan,Amir Abbas Soleymani,Nazanin Motaghedi 한국물리학회 2015 Current Applied Physics Vol.15 No.10

We studied density functional theory (DFT) calculations in terms of energetic and electronic properties toward adsorption of some boron compounds (B(OCH3)3, BF3 and BC13) on the surface of pristine as well as N-doped graphene using WB97XD/6-31 + G(d,p) level of theory. The net charge transfer of mentioned molecules on the surface of pristine and N-doped graphene was calculated with above-mentioned basis set using natural bond orbital and Mulliken charge analysis during complex formation. The computed dipole moment shows when above-mentioned molecules approach to the surface of N-doped graphene, the amount of the dielectric (μD) will change depending on the kind of molecule. Our calculations reveal that N-doped graphene system has much higher adsorption energy, higher net charge transfer value than pristine graphene due to Lewis acid-base interaction. Comparing B(OCH3)3 as an organic boron derivative with boron trihalides (BF3 and BCl3), the Lewis acidity increases in the order of BF3 < BC13< B(OCH3)3 with adsorption energies (Eads) of -8.7, -18.3 and -26.5 kJ/mol (BSSE) respectively, while low adsorption energies were calculated on pristine graphene for mentioned molecules.

Study on the structure and electronic property of adsorbed guanine on aluminum doped graphene: First principles calculations

Ali Shokuhi Rad,Yasna Modanlou Jouibary,Vahid Pouralijan Foukolaei,Ehsan Binaeian 한국물리학회 2016 Current Applied Physics Vol.16 No.5

The adsorption of guanine on aluminum doped graphene was theoretically studied using density functional theory to explore its potential application as an adsorbent for guanine. We found that the structural and electronic properties of the grapheneeguanine complex strongly depend on the Al atom. Guanine molecule is adsorbed imperceptibly on pristine graphene, while strong chemisorption is observed on Al-doped graphene. The adsorption configurations are discussed using the charge transfers, dipole moment, Frontier molecular orbital, and density of states (DOSs). This work proves that the adsorbent capability of graphene for guanine can be considerably improved by incorporation of Al dopant

A new electrochemical biosensor for hydrogen peroxide using HRP/AgNPs/cysteamine/p-ABSA/GCE self-assembly modified electrode

Ali Shokuhi Rad,Mohsen Jahanshahi,Mehdi Ardjmand,Ali-Akbar Safekordi 한국화학공학회 2012 Korean Journal of Chemical Engineering Vol.29 No.12

An electrochemical hydrogen peroxide biosensor was designed by immobilizing horseradish peroxidase (HRP) on Ag nanoparticles/cysteamine/p-aminobenzene sulfonic acid/glassy carbon (GC) electrode. Ag nanoparticles can act as tiny conduction centers on electrodes that adsorb redox enzymes, facilitating the transfer of electrons with no requiring any loss of biological activity. The forerunner film was first electropolymerized on the glassy carbon electrode with p-aminobenzene sulfonic acid (p-ABSA) by cyclic voltammetry. The cysteamine (CA) was bound on the surface of the film by electrostatic force, then Ag nanoparticles were immobilized on the cysteamine monolayer, and lastly HRP was adsorbed onto the surfaces of the Ag nanoparticles. A dramatic decrease in the overvoltage of H2O2was observed with improved sensitivity, which makes the modified electrodes of great promise for oxidase-based amperometric biosensors. The biosensor responded to H2O2 in the linear range from 1.2×106 mol/L to 9.8×103 mol/L with a detection limit of 1.1×108 mol/L. Moreover, the obtained biosensor exhibited good accuracy and high sensitivity.

Self-assembly electrode based on silver nanoparticle toward electrogenerated chemiluminescence analysis of glucose

Ali Shokuhi Rad,Mehdi Ardjmand,Mohsen Jahanshahi,Ali-Akbar Safekordi 한국화학공학회 2012 Korean Journal of Chemical Engineering Vol.29 No.8

Electrogenerated Chemiluminescence (ECL) involves applying a certain electric potential to a chemical reaction, resulting in the oxidation or reduction of the substance which reacts to produce light. We determined the amount of glucose by its reaction to glucose oxidase (GOX) on the surface of the proposed modified electrode, which results hydrogen peroxide (H2O2) as side product. After that the reactions between luminol and H2O2 under oxidizing conditions generate dependent light which can be used to analyze. In the current article at first we proposed a convenient method to obtaining a self-assembly modified electrode. A nano based modified glassy carbon (GC) electrode (Glucose oxidase/Ag nanoparticles/cysteamine (CA)/p-aminobenzene sulfonic acid/GC electrode) was prepared, and the ECL behavior of luminol in the presence of glucose was examined. Compared to the bare GC electrode, the modified electrode incorporating glucose oxidase significantly enhanced the response of the ECL biosensor to glucose due to the enhanced specificity of the modified surface to enzymatic reaction, and the sensitivity of the luminol ECL reaction. Under optimal conditions, the electrode was established to respond linearly to glucose in the concentration range 5.0×10−7 to 8.0×10−3 mol/L, and the detection limit was established to be a glucose concentration of 4.0×10−8 mol/L.

Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: A dispersion-corrected DFT study in gas and water phases

Mitra Sherafati,Ali Shokuhi Rad,Mehdi Ardjmand,Amir Heydarinasab,Majid Peyravi,Mahmoud Mirzaei 한국물리학회 2018 Current Applied Physics Vol.18 No.9

Zigzag (5, 0) BeO nanotube (BeONT) has been examined in detail towards adsorption properties of adenine nucleobase on its surface via D2-DFT calculation method in the gas and water phases. A detailed surface study reveals that there are four orientations for nucleobase adsorption that none of the vibrational spectrums demonstrated imaginary frequency, recognizing that all of the relaxed structures are at the minimum of energy. The minimum and maximum adsorption energies are both in chemisorption regime with calculated values of −140 (−118 BSSE corrected) and −191 (−168 BSSE corrected) in the gas phase, and −181 and −310 kJ/mol in the water phase, using meta-hybrid functional (□B97XD) and 6-31G** basis set. For all positions, BeONT showed p-type semiconducting property because of receiving electronic charge from adenine molecule. Our findings suggest that BeONT could be used as a possible strong carrier for adenine molecule in practical applications.

Sublayer assisted by hydrophilic and hydrophobic ZnO nanoparticles toward engineered osmosis process

Sina Mansouri,Soodabeh Khalili,Majid Peyravi,Mohsen Jahanshahi,Rezvaneh Ramezani Darabi,Fatemeh Ardeshiri,Ali Shokuhi Rad 한국화학공학회 2018 Korean Journal of Chemical Engineering Vol.35 No.11

Hydrophilic and hydrophobic polyethersulfone (PES)-zinc oxide (ZnO) sublayers were prepared by loading of ZnO nanoparticles into PES matrix. Both porosity and hydrophilicity of the hydrophilic sublayer were increased upon addition of hydrophilic ZnO, while these were decreased for the hydrophobic sublayer. In addition, the results demonstrated that the hydrophilic membrane exhibited smaller structural parameter (S value or S parameter or S), which is beneficial for improving pure water permeability and decreasing mass transfer resistance. In contrast, a higher S parameter was obtained for the hydrophobic membrane. With a 2M NaCl as DS and DI water as FS, the pure water flux of hydrophilic TFN0.5 membrane was increased from 21.02L/m2 h to 30.06L/m2 h and decreased for hydrophobic TFN0.5 membrane to 14.98L/m2 h, while the salt flux of hydrophilic membrane increased from 10.12g/m2 h to 17.31g/m2 h and decreased for hydrophobic TFN0.5 membrane to 3.12g/m2 h. The increment in pure water permeability can be ascribed to reduction in S parameter, which resulted in reduced internal concentration polarization (ICP). The current study provides a feasible and low cost procedure to decrease the ICP in FO processes.