International Journal of New Chemistry

101-110

Authors: Mohammad Reza Jalali Sarvestani; Roya Ahmadi

In this research, the complexation of a new recently synthesized phenothiazine with 10 different metals was evaluated by Density functional theory. At the first step, the structures of 6,15-diazabenzo[a][1,4]benzothiazino[3,2-c]phenothiazine, cations and their complexes with the mentioned material were optimized geometrically. Then, IR calculations were performed on them to obtain the values of formation enthalpy and Gibbs free energy. The acquired results indicate that Cu2+ forms the most stable and strongest complex with 6,15-diazabenzo[a][1,4]benzothiazino[3,2- c]phenothiazine. Hence, this substance can be utilized as an outstanding ionophore or a potential ligand in the determination of copper by ion selective electrodes and different extraction methods respectively. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).

118-124

Authors: Leila Asgar

In this project, the pure adsorption of mixtures of hydrogen and carbon monoxide on nanotubes (7 and 7) of boronitrile nanotubes was studied by Montecarlo method. The potential for the interactions of gases with each other and with a nanotube according to the Lennard-Jones equation and its parameters are calculated according to Lawrence-Bartwell rules for interaction between gas, gas and gas-nanotubes. Simulation of adsorption of gases at different temperatures and pressures and the results of gas adsorption density are calculated and compared in each case. The results show that the adsorption of gases is directly related to the increase of pressure and with the increase of temperature, the relation is opposite. Comparison of the results shows that absorption is higher in pure state.

135-143

Authors: Zahra Pakdel

In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide placement in the Mn (CO) 5CH2F complex. First, all geometric optimization structures and then CO depositional mechanisms were evaluated in different states. it placed. The pathway for the placement reaction was through the migration of the alkyl group. The initial complex will have four different paths to reach the product. The computational results indicate that a route is preferable to other paths, which is attributed to spatial and electron effects.

61-71

Authors: Azita Salimian; Speideh Ketabi; Jamshid Najafpour

In this study, doped vanadium oxide nanotubes were evaluated using different software to study the absorption of hydrogen gas. Vanadium oxide nanotubes are one of the options for absorption and storage hydrogen gas. In this research study for the first time, the Monte Carlo simulation was used to investigate the hydrogen gas absorption behavior in molybdenum-tungsten, molybdenum-zirconium and zirconium-tungsten doped vanadium oxide nanotub. At 300 K and at different pressures, the amount of hydrogen gas absorption inside and outside the doped nanotubes has been investigated. The results show the maximum adsorption capacity in 50MPa. Also, by comparing the obtained data and absorption isotherms, was determined absorption of hydrogen gas in vanadium oxide nanotube doped with zirconium molybdenum was better than the other two nanotubes.

78-85

Authors: Sara Smith

In this research, RDX energy derivatives with different carbon nanoparticles under different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.

93-100

Authors: Mohamed A. K. Yousef

In this study, the thermodynamic properties of polyvinyl chloride monomer derivatives, PVC with nanoparticles of fullerene, nanotubes and nano cones at room temperature, were studied by DFT method. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.

28-38

Authors: Hamideh Shahzad

In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Orbital (NBO), hybrid capacity for bindings and is obtained. The ratio of the internal electrons, Valance and Reedberg to the natural charge of atoms and its relation with complex stability have been considered.

44-49

Authors: Salvador Casgrande

In this report, using the ab initio method of stability and electron-orbital properties of the complex (2,66-diaminopyridinium bis (4-hydroxy-pyridine-2, 6-dicarboxylate) dihydrate chromate III) with a change of ligand at position 17 It has been studied with ligands such as F, Cl, Br,,, and. The results indicate changes in energy levels, bipolar moments, and sustainability rates due to these changes in these bonds.

56-60

Authors: Shohreh Maleki

In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a single-full-time region connected with fullerene through carbon atoms was reported. Experimental research was simulated and optimized using GIS software. Then the NBO calculations were performed on them. All calculations using the gossip software were performed in the 6-31 G * base series of the Factor Faster Phase. The results showed that when the compound is connected to the fullerene, the energy gap and its chemical hardness are low , Thus increasing its reactivity and bipolarity. Also, the natural gravity of volt-quantum capacities was considered comparing them in similar positions in compound interactions separately and fullerene. All evidence suggests that the electrons are fullerene and the transfer of electrons from paraffenylenediamine to fullerene.

1-5

Authors: Neda Niakan

In this research at the first complex and its halogenated derivatives were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. In the 1- (4-fluorophenyl) -2, 3-dihydro-1 H-naphto- [1, 2-e] [1, 3] oxazine-3-n, there are 4 rings, respectively, rings from the side attached to the halogen They are named C, B, A, and D. Calculations and studies show that the amount of aromatics in the halogen-ring A in all cases has the highest number. In the B loop, the predicted aromatize level is zero, and in the ring C and D, relative to the A loop, the aromaticity increase is as follows: A > D> C In the next stage of the study, with the replacement of the halogen ring A from F to I, this process was researched. In ring A, when halogens were changed, the increase in aromaticity in halogenated compounds was as follows: F> Cl> Br> I. The data in tables and graphs and shapes were compared and discussed.

12-16

Authors: Maryam Afshar

In the 1- (4-fluorophenyl) -2,3-dihydro-1 H-naphto- [1 and 2-e] [1 and 3] oxazine-3-n, there are 4 rings, respectively, rings from the side attached to the halogen They are named C, B, A, and D. Calculations and studies show that the amount of aromatics in the halogen-ring A in all cases has the highest number. In the B loop, the predicted aromatism level is zero, and in the ring C and D, relative to the A loop, the aromaticity increase is as follows: A > D> C In the next stage of the study, with the replacement of the halogen ring A from F to I, the following process was observed.In ring A, when halogens were changed, the increase in aromaticity in halogenated compounds was as follows: F> Cl> Br> I