Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
4
4
2017
12
01
Investigating the Complexation of a Recently Synthesized Phenothiazine with Different Metals by Density Functional Theory
101
110
EN
Mohammad Reza
Jalali Sarvestani
Young researchers and elits club, islamic azad university, yadegare imam khomeini (rah) share-rey branch
rezajalali93@yahoo.com
Roya
Ahmadi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
roya.ahmadi.chem@hotmail.com
10.22034/ijnc.2017.30984
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 Cu<sup>2+</sup> 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).
6,15-diazabenzo[a][1,4]benzothiazino[3,2- c]phenothiazine,density functional theory,Complexation,copper,Thermodynamic parameters
https://www.ijnc.ir/article_30984.html
https://www.ijnc.ir/article_30984_7092e74a2420e7c795aa429bfb99f5d3.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
4
4
2017
12
01
Investigation of High-energy Heterocyclic Synthesis as a Green Fuel from the Reaction of 3,6-D-aminotrazine with Nitric acid and Sodium azid; Under Different Temperature Conditions, by DFT Method
111
117
EN
Fatima
Alzahar
Department of Chemistry, Bishop Heber College (Autonomous), Tiruchirappalli-620 017, Tamil Nadu, India.
10.22034/ijnc.2017.35354
In this research, the synthesis of heterocyclic explosives (ATTz) from the reaction of 3,6-D-amino-tetrazine with Nitric acid and sodium azide were studied under different temperature conditions using the functional density theory method. For this purpose, the materials were first geometric optimization reaction sides, then the thermodynamic parameters were calculated for all of them. Then, the values of ΔH, ΔG, ΔS of this reaction were obtained at different temperatures as the sum of these parameters in the products to the raw materials. Finally, the best temperature for the synthesis of explosives was evaluated according to the thermodynamic parameters.
Explosive,ATTz,Synthesis,3,6-D-Amino tetrazine,density functional theory
https://www.ijnc.ir/article_35354.html
https://www.ijnc.ir/article_35354_eae647d77a51f9aa21156a05972b34e8.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
4
4
2017
12
01
Surface Adsorption of Carbon Monoxide and Hydrogen Gases Mixed with Boron Nitride (7 ,7) Nanotubes by Monte Carlo Method
118
124
EN
Leila
Asgar
Education secretary of district 2 of Shahre-rey
10.22034/ijnc.2017.35355
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.
Surface adsorption,single-wall nano-tubes of boron nitride,Monte Carlo Simulation,Density,carbon monoxide gas and hydrogen
https://www.ijnc.ir/article_35355.html
https://www.ijnc.ir/article_35355_0072a02391e2df4066d3b29d5d9f5c60.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
4
4
2017
12
01
A Comparative Study of the Carbonyl Positioning Mechanism in the Mn (CO) 5 CH2F and Mn (CO) 5CHF2 Complex through Quantum Chemistry
125
134
EN
Zahra
Pakdel
Ph.D. in Chemistry, Islamic Azad University, Science and Research Branch, Tehran, Iran.
10.22034/ijnc.2017.35356
In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide CO placement in Mn (CO) 5CH2F and Mn (CO) 5CHF2 complexes, and all structures were geometric optimization and the CO deposition mechanism in different states on They were evaluated. The pathway for locating the reaction in both complexes was through the migration mechanism of the alkyl group. The initial complex will have four different paths to reach the product.<br /> The computational result shows that a path is preferable to other paths, which is attributed to spatial and electron effects<strong>.</strong>
Mn (CO) 5CH2F,Reaction,DFT,Mn (CO) 5CHF2
https://www.ijnc.ir/article_35356.html
https://www.ijnc.ir/article_35356_c3821ee70463a2cec48b7bcb69f86b42.pdf
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
4
4
2017
12
01
Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory
135
143
EN
Zahra
Pakdel
Ph.D. in Chemistry, Islamic Azad University, Science and Research Branch, Tehran, Iran.
10.22034/ijnc.2017.35358
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.
Density function theory,Mn (CO) 5CH2F,Reaction
https://www.ijnc.ir/article_35358.html
https://www.ijnc.ir/article_35358_c19771a0c20f5063972bb20c6dfda56e.pdf