نشریه افق های نوین در شیمی
سال دوم شماره 3 (پیاپی 7، پاییز 1400)

In this research, to investigate the effect of organophosphorus pesticides on serine amino acid, the quantum chemistry calculations based on the density functional theory on diazinon pesticides and its derivatives, as well as complexes of these derivatives with serine were also studied. The DFT quantum chemistry calculations were carried out using the B3LYP method and the 31-6G (d, p) basis set. Sustainable energy and dipole moment of the systems were measured. Enthalpy and Gibbs free energy of the diazinon complexes were all positive, indicating the endothermic and non-spontaneous nature of the formation of these complexes. The value of the band gap, which is calculated from the difference in the energy of the HOMO and LUMO orbitals, was close together in the diazinon complexes and about 5.7 electron volts. The dipole moment values of these complexes were in the range of 3.4 to 10.1 electron volts. Next, the quantum mechanical descriptors were examined and they were used in determining the best complexes. The lengths and angles of the bonds of compounds before and after the formation of the complex were calculated and compared and the change of angles and the general form of structures were separately evaluated. QTAIM data were studied and the nature of the existing bonds was explored. The nature of the bond was between serine amino acid and all of the electrostatic diazinon derivatives and intramolecular interactions exhibited the stability of these complexes.

In this study, quantum chemistry computations based on Density Functional Theoryhttps (DFT) were performed using the B3LYP method and the basis set 31-6G(d,p) for examining the effect of organophosphate pesticides on Serine amino acid via hydrogen bonds in water. The interaction between 6 chlorpyrifos compounds and their derivatives led to the formation of 6 different complexes, and the stability energies of these systems were measured. The dipole moment values are close and approximately from 3.6 eV to 4.7 eV. The enthalpy and Gibbs free values are positive, indicating the endothermic and nonspontaneous nature of the formation process of these complexes. The band gaps, calculated from the energy difference of HOMO and LUMO orbitals, are close and about 5.1 eV. Given the close band gap of Serine amino acid, the formation of strong hydrogen bonds in all the complexes is likely. The quantum-mechanical descriptors of chlorpyrifos complexes were computed, examined, and used for determining the best complexes. The length and angles of the compound bonds before and after the formation of the complexes were computed and compared, and the changes in the angles and the general shape of the structures were studied individually. In the QTAIM data, the S1...H-O bonds in all the complexes and the intra-molecular hydrogen bond in the O...H-O Serine amino acid had an electrostatic nature. The C-H, N-H, P-O, and C-N bonds were of the covalent type.

A nanoporous nickel metal-organic framework-74 was synthesized by solvothermal method from 2,5-dihydroxyphthalic acid and Nickel(II) Nitrate Hexahydrate Ni(NO3)2.6H2O. The Ni-MOF-74s were synthesized through an interaction between coordinates of metal ion (nickel) and bridging ligands (2,5-dihydroxyphthalic acid). The Ni-MOF-74 were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD) analysis, energy dispersive x-ray analysis (EDX) and Fourier-transform infrared spectroscopy (FT-IR).