In this research, IR and NBO computations were employed for investigating the performance of fullerene (C20) as a sensing material for detection of quetiapine. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed quetiapine int More
In this research, IR and NBO computations were employed for investigating the performance of fullerene (C20) as a sensing material for detection of quetiapine. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed quetiapine interaction with fullerene is exothermic, spontaneous and experimentally possible. The great values of thermodynamic constant revealed quetiapine adsorption on the surface of C20 is irreversible and non-equilibrium. The NBO results indicated a monovalent bond is formed between the medicine and the nanostructure with SP3 hybridization. Therefore, quetiapine interaction with fullerene is a chemisorption. The enhancement of specific heat capacity values of the drug and nano-adsorbent showed thermal conductivity in the adsorption process improved significantly and owing to the exothermic nature of interaction, fullerene can be used as a sensing material for construction of new thermal sensors to quetiapine determination. Structural parameters including bandgap, electrophilicity, chemical potential and chemical hardness were also computed and evaluated. The sharp decline in bandgap after the drug adsorption on the surface of nanostructure proved that the electrochemical conductivity and electrocatalytic properties improved after quetiapine interaction with the adsorbent and this nanostructure can be used for development of novel electrochemical sensor to quetiapine determination.
Manuscript profile
In this research adsorption of formaldehyde on the external surface heterofullerene C58BN has been studied by means of density functional theory using the B3LYP/6-31G(d) level of theory. Total electronic energies have been corrected by addition of two gCP and D3 correct More
In this research adsorption of formaldehyde on the external surface heterofullerene C58BN has been studied by means of density functional theory using the B3LYP/6-31G(d) level of theory. Total electronic energies have been corrected by addition of two gCP and D3 correction terms. Adsorption of formaldehyde via the bonding of oxygen atom to boron and carbon atom to nitrogen leads to the delocalization of oxygen lone pairs to the empty orbital of boron atom, formation of a strong covalent bond and consequently stability of system. Topological parameters based on the AIM theory, density of state spectrums, and the maps of molecular electrostatic potentials indicated that the adsorption of formaldehyde on the studied positions are covalent in nature.
Manuscript profile
Adsorption and antiradical activity of quercetin molecule on B12N12 fullerene surface have been investigated with the help of density functional theory (DFT) in B3PW91-D and M06-2X-D methods. Adsorption values and topologies analysis showed that this molecule is adsorbe More
Adsorption and antiradical activity of quercetin molecule on B12N12 fullerene surface have been investigated with the help of density functional theory (DFT) in B3PW91-D and M06-2X-D methods. Adsorption values and topologies analysis showed that this molecule is adsorbed to the B12N12 fullerene surface and causes significant changes in the electronic properties of the fullerene. The antioxidant activities of quercetin molecule and B12N12/Que complex have been investigated using M06-2X-D level of theory based on hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT) and SPLET method. To better understand the antioxidant properties, the values of bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) of quercetin on the B12N12 fullerene surface in gas, benzene, Ethanol and water have been calculated. The results showed that in gas and solvent phases, the adsorption of quercetin on B12N12 fullerene increased the antioxidant activity of quercetin, the interaction energy and inhibition constant in the molecular docking method also confirm these results.
Manuscript profile
Adsorption and antioxidative activity of Gallic acid (Gal) on the surface of B12N12 fullerene has been investigated by using density functional theory (DFT) within B3PW91-D and M06-2X-D methods. Adsorption values and electronic properties showed that the molecule has ch More
Adsorption and antioxidative activity of Gallic acid (Gal) on the surface of B12N12 fullerene has been investigated by using density functional theory (DFT) within B3PW91-D and M06-2X-D methods. Adsorption values and electronic properties showed that the molecule has chemisorbed to the fullerene surface and induces significant changes in electronic properties of the fullerene. Antioxidative activities of the Gallic acid and Gal/B12N12 complex have been investigated using the M06-2X-D level of theory based on the hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET). For this purpose, the bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) values were calculated in gas, benzene, ethanol, and water phases to better understand the antioxidative properties of the investigated compounds. The results showed that the adsorption of galic acid on B12N12 fullerene would enhance the antioxidative activity of the gallic acid.
Manuscript profile