In this research, SiO2 thin films were prepared using the sol gel dip-coating method on glass substrates to the study the effects of catalyst (HNO3 or NH3). Withdrawal speed and heat treatment temperature on the optical properties and morphology of the thin films. The study utilized the Ultraviolet-Visible (UV-Vis) spectrophotometer and Scanning Electron Microscopy (SEM). The catalyst type yielded a strong influence on morphology, and the resultant the optical properties of the thin films were noted. The acid catalyzed sol delivered a uniform and compact structure while the basic catalyzed sol had the ability to produce porous structures (with pore sizes of the order of 35-40 nm) in SiO2 thin films. Moreover, the basic catalyzed thin films exhibited better antireflection performance (or higher transmission) than the acid catalyzed ones.

Sulforaphane, an isothiocyanate found in broccoli and other cruciferous vegetables, it is an antioxidant and anti-cancer agent, and reduces blood pressure, and also has anti-allergic Effects. In this article, six theoretical methods have been used for calculation of physical parameters in solforaphane and several similar compounds. We calculated physical parameters like atomic charges, energy (DE), chemical shift anisotropy (d), asymmetry parameter (h), chemical shift anisotropy (Ds), dipole moment, isotropic, anisotropic, NMR determinant and distance matrix determinant, and in this work we used Gaussian 98 at NMR and natural bond orbital (NBO) calculation by using HF method with 6-31G, 6-31G* and 6-31+G basis set and B3LYP, BLYP and B3PW91 methods with 6-31G basis set. The GIAO magnetic shielding for studied molecules was obtained by using Gauss view program. Chemical shift curve was drawn for all of the atoms in each molecular.

One of the essential requirements for Quantum Information Processing (QIP) is implementing universal sets of gates with high fidelity. All quantum operations can be decomposed and approximated with a combination of elements in a universal set of gates with arbitrary precision. Nuclear Magnetic Resonance (NMR) is one of the techniques that has attracted a lot of attention for testing quantum algorithms. In this article, the first implementation of a universal set of quantum gates with NMR in Iran is reported. Specifically, we used the hydrogen (1H) and carbon (13C) nuclear spins in chloroform as the quantum bits and implemented single and two-qubit gates on them. The quality of these gates was evaluated using quantum tomography. Experimental results show that the gates were implemented with fidelities of more than %90. This work could pave the way for experimental realization of quantum algorithms for applications in Quantum Computing, Quantum Sensing and Quantum Simulations.

The structure of polyvinyl acetate prepared from solution polymerization of vinylacetate in methanol with benzoyl peroxide initiator is studied. Nuclear magnetic resonance spectroscopies (1H and 13C NMR) are used to study the structure of polyvinyl acetate and the hydrolyzed polyvinyl acetate. On this basis, the principle reactions of the polymerization are also discussed. The experimental design was used to calculate the time-conversion of the polymerization. The percent hydrolysis and number average molecular weights of the copolymers are also calculated and reported. The Bernoullian statistics is used to model the structure and the hydrolysis of the copolymer. This modeling is useful in the structural studies of the copolymer and the effect of temperature, solvent and polymerization time.

Sodium trifluoromethanesulfinate (NaTFMS) is also known as “Laglois reagent” developed Quantitative 19F-NMR (QNMR) and also employed to determine the amounts of “Laglois reagent” in a mixture containing (NaTFMS) and other inorganic impurities, the amounts of NaTFMS can be measured by high-performance liquid chromatography, but it requires a high-purity standard sample.  NMR signal was affecting the response to determined by measuring longitudinal relaxation time (T1) to be 1.2 s is the main parameter ‘‘delay time (d1) between two scans”. Internal reference for the quantitative analysis was used as a trifluoroethanol of sodium trifluoromethane sulphinate by water as solvent. Six experiments with different weights of sodium NaTFMS/TFE and the relative standard deviation (R.S.D.) were repeated and the results are less than 2.0% and also detection limit of 19F-QNMR upto 0.85 mg. 19F-QNMR was calculated and the R.S.D.s of results were less than 2% of each mixture of amount NaTFMS.

Calixarenes are a readily available and important class of macrocycles in supramolecular chemistry. Calixarenes have generated considerable interest due to their basket shaped structure and as useful building blocks to synthesize selective receptors for the guest species, notably alkali, alkaline earth, lanthanide and transition metal cations. In this work studied on the complexing properties of a para-sulfonato-calix [4] arene (C28H24O16S4) with alkali metal cations. The complexation properties of para-sulfonato- calix [4] arene were studied by Hartree Fock method. The complexes showed different properties for the different cations, depending on the cations and the position of the substituents grafted on the ligand.

The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gas phase. We calculated physical parameters like atomic charges, energy (DE), asymmetry parameter (h), chemical shift siso, dipole moment and isotropic NMR determinant and in this work we used Gaussian 03 at NMR and calculation by using B3LYP methods with 6-31G* basis set.