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.