DFT and Experimental Study of Synthesis a Quinoxaline Derivative Using Photocatalysis

The photocatalysis synthesis of 2-methylquinoxaline 1,4-dioxide (2MQOX) was investigated by the cycloaddition reaction of Benzofurazan oxide with acetone  at 254 nm with yield 65% and the quantum yield was calculated (0.03).The structure of the resultant was elucidated by spectroscopic analysis (IR, UV, and 1H,13C NMR). A mechanism for the reaction was proposed using the density functional theory (DFT / B3LYP (6-311 + G (2d)). The molar ratio of reaction was 1: 1. Keywords: quinoxaline, density functional theory, mechanism, spectroscopic analysis

Quantum -Chemical and Experimental Study of Synthesis a New Imine Ligand

A novel imine ligand TBTM [N,N'-(2,3,5,6-tetramethyl-1,4-phenylene)bis (1-(thiophen-2-yl)methanimine)]  which has not been described in the literature Previously was synthesized by the condensation reaction of 2,3,5,6-tetramethylbenzene-1,4-diamine(TMBA)with thiophene-2-carbaldehyde (ThCA) then it was investigated using the density functional theory  (DFT/B3LYP(6-311++ G(2d))  by finding the optimal structures for reacting and resulting compounds and also the calculation of cohesion and reaction energies in addition to the thermodynamic properties of these compounds.The calculations of the characterized thermodynamic functions for this reaction showed that the reaction is endothermic and It is found that the molar ratio of reaction is 1: 2. The analyzing of MO's energies, especially the energies of HOMO and LUMO of the reacting and resulting compounds showed that the formation reaction of this compound is not spontaneously. It is necessary to use a catalyst (as heat or chemical catalysis...etc.) for occurrence the reaction. Keywords: imine, DFT ,IR ,synthesis ,UV-visible ,structure

Quantum-Chemical and Experimental Study For Formation Interaction of Barium Titanate

In this research we study the synthesis of Barium Titanate BTO by solid state method from 400 to 1100°C, under pressure about 5 ton.mm-2 by using BaCO3+TiO2 as a reactants or BaO +TiO2. By comparing the samples results we found that the optimum reaction is [ BaCO3+TiO2 (1:1)] and the best temperature for the synthesis was 1100°C. We Study the manufactured samples with DFT/B3LYB(SDD) method and we confirmed that the compound is formed from XRD diffraction pattern and DTA curves. Keywords: Barium Titanate, Solid State, DFT,  XRD,  DTA