International Journal of new Chemistry
Volume:8 Issue: 4, Autumn 2021

In the case of NH3, two reasonable geometries can be tried. Molecular orbitals are the main electronic structural units for analysis and solution of chemical problems at the electronic level and Quantum mechanical description of the changes in electronic structure due to distortions in molecular shape and vice versa is given in the form of the vibronic coupling theory. The most famous concept based on this theory is the Jahn−Teller (JT) effect. The second-order Jahn-Teller effect (SOJT) is an example of reactions proceeding by an interaction between the HOMO and the LUMO within the same molecule In the high-symmetry regular triangular configuration D3h with the N atom in the center, the ground-state configuration of the system is singlet 1A1, that in the direction coordinate instability of Qa2" with the time-dependent DFT (TD-DFT) calculations symmetry descents and to form a square-pyramidal structure. The intrinsic reaction coordinate (IRC) theory in the present paper is presented for further understanding of the mechanism of such distortion. Natural bond analysis (NBO) is used for illustrating the strongest interaction and natural atomic charges of these structures. The calculated energy profile has been supplemented with optimization by means of transition state theory (TST).

Oleamide is amide derivative of oleic acid that is frequently used as slip agent in polymer industry. The present study explores the kinetic of oleamide synthesis by ammonolysis reaction between oleic acid and urea instead of ammonia gas at atmospheric pressure in the presence of AlCl3 catalyst. The effect of oleic acid : urea molar ratio, temperature and catalyst concentration on the reaction kinetic was investigated and reaction rate constants were calculated. At low molar ratio of oleic acid:urea (i.e. up to 1:2), the reaction followed an overall second order kinetic and at higher molar ratio (i.e. 1:4 and 1:5), the pseudo first order dependence of rate respect to oleic acid was dominant at three examined temperatures and catalyst concentrations. The values of rate constant were increased by increasing the temperature and urea as well as AlCl3 concentration in which the highest amount was attributed to the operational condition of oleic acid: urea molar ratio of 1:4, temperature of 200 °C and AlCl3 catalyst concentration of 1 wt% that was selected as optimum condition for oleamide synthesis.

The quantity of sand from five oil wells A, B, C, D, and E were determined by Sieving process. 20 Liters of crude oil from each of the wells were separated into five 5-liter poly cans with each poly can containing 4 liters of crude samples, 1-liter petroleum ether and 1 ml demulsifier. Crude oil samples from each well were sieved with a 70-mesh size (106 µm size) sieve to recover sand particles. This process was carried out for each of the wells for eight (8) consecutive days and wells were allowed a period of rest for three (3) months. The process was then repeated for another eight (8) consecutive days. Results obtained after sixteen (16) days of analyses show that the quantity of sand produced from each of these wells follow the trend E > C > A > B > D. Results obtained for the % increase in sand produced from wells A, B, C, D, and E  were; 9.434, 12.180, 20.440, 20.000 and 20.000 % respectively. Results obtained from the extrapolated sand produced from wells A, B, C, D, and E with respect to their daily crude oil production were: 210,278.000, 85,800.000, 411,711.000, 17,150.000 and 577,500.000 g respectively.

A theoretical study were performed to examine the interactions between the Be neutral atom and Be2+ ion and three sheet-Like nanoparticles such as sumanene (SM), corannulene (CN) and graphene, which are computed by M06−2X /6−31+G(d,p) method. The estimated values of adsorption energy (Ead) are all negative in Be2+̶ nanoparticles interaction. These results can be understood in terms of the electrostatic potentials of the negative sites on nanoparticles with which the positive regions on the Beryllium ion are interacting. In this article, the cell voltage (V) is the most important parameter for Be−ion batteries.It also determines the usability of a battery in an electrical system, and many battery parameters depend on voltage.  Nevertheless, the Vcell for CN was obtained the highest value. The Vcell of Be−ion batteries are increased in the order: CN > SM > graphene > SM-i > CN-i. The mentioned nanoparticles as the anodes in BeiBs.

The present paper explores a new economical method for the synthesis of oleamide in the presence of catalyst at atmospheric pressure. Oleamide is mainly synthesized by ammonolysis of fatty acid or esters with ammonia gas at high pressure. Yet, using the urea instead of ammonia gas provides an economical reaction at atmospheric pressure. The structure of synthesized oleamide is characterized by FTIR analysis. The effect of oleic acid / urea molar ratio, time and temperature of reaction as well as amount of catalyst on the acid values or conversion of reaction is studied. The optimum condition for the synthesis of oleamide from oleic acid and urea is obtained to be oleic acid / urea molar ratio of 1:4, temperature of 200 ℃ and time reaction of 180 min with 1 wt% catalyst concentration. At this condition the acid value of 56 was achieved. Also, the reaction mechanism and kinetic were investigated in which ammonolysis followed pseudo-first order kinetics.

Car washing generates a lot of wastewater which flows into our environment through a wastewater network or drains directly into the soil carrying with it contaminants. This study assessed the heavy metal and total petroleum hydrocarbon concentrations in wastewater from car washing stations and the surrounding soils in Misurata city, Libya. Pollution indices, such as the contamination factor (CF) and geoaccumulation index (Igeo), were used to assess the heavy metal and total petroleum hydrocarbon contamination status and ecological risk in the wastewater and soil from car washing stations. The results obtained in this study show that the average pH of the soil samples inside the stations ranged between 6.6 -8.53, while outside the stations the pH ranged from 5.97-8.63 and in sediments 6.8-8.44. The results for the heavy metal contamination studied indicate that the average cadmium concentration in soil samples inside and outside the washing stations ranged from 0.013-0.018 ppm and 0.013-0.25 ppm, respectively, and the average cadmium concentration in sediment samples ranged between 0.05-0.23 ppm. Also, the concentration of lead in soil samples inside and outside the stations and in the sediments ranged from 0.21-0.85, 0.19-1.06 and 0.21- 1.06 ppm, respectively. The total petroleum hydrocarbon concentration levels obtained in this study were between 389-7000 mg/kg for the soil samples inside the stations, whereas in soil samples outside the stations the concentration ranged from 27000-55000 mg/kg. Some environmental indicators were used to determine the environmental status of the particular washing stations studied.

In this research, first, nanoparticles of SrFe11.98Mg0.1Sn0.1O19 hexaferrite was synthesized via sol-gel autocombustion process and then the nanocomposites of hexagonal ferrites/perovskite with the amounts of SrFe11.98Mg0.1Sn0.1O19 /BaTiO3 (50/50, 40/60, 70/30 w/w) was prepared by ball-milling method. FTIR spectra were shown that the bands at about 400 and 500 cm-1 proved the formation of hexagonal ferrites. XRD analysis was confirmed the formation of hexaferrite and perovskite phase of BaTiO3. FESEM pictures was represented the formation of hexagonal nanoparticles and sphere shape of BaTiO3. VSM hysteresis loop was revealed that SrFe11.98Mg0.1Sn0.1O19 belonged to the soft magnetic materials due to the 604.45Oe coercivity. By formation of nanocomposites the coercivity was increased up to 1500 Oe. VNA analysis was VNA analysis revealed that the maximum absorption of -16.4db at 11.5 GHz frequency for SrFe11.98Mg0.1Sn0.1O19 /BaTiO3 (60/40) nanocomposite. Microwave absorption properties of samples was investigated by (vector network analyzer) VNA. The maximum value of reflection loss was --16.4db at 11.5 GHz frequency for SrFe11.98Mg0.1Sn0.1O19 /BaTiO3 (60/40) nanocomposite.

The present study aimed to assess the adsorption of graphene with anticancer drug procarbazine in a gas and solvent phase (water) at the B3LYP/6-31G (d) theoretical level. Initially, the structures of procarbazine and graphene complexes were optimized in three configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, some important parameters were assessed, including the adsorption energy, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, thermodynamic equilibrium constant, specific heat capacity, chemical hardness, energy gap, and electrophilicity. According to the results, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, I-Isomer and II-Isomer and III-Isomer were negatives at various temperatures, throughout the temperature range of 298.15-310.15 K. Since according to the obtained results for adsorption of procarbazine on the graphene in I-Isomer and II-Isomer and III-Isomer were spontaneous at various temperatures, throughout the temperature range of 298.15-310.15 K. Structural properties calculated, including the density and length of C-N bonds, and the findings of the analysis of molecular orbitals indicated that the reactivity, electrophilicity, and conductivity of procarbazine are reduced after this reaction. Also the calculated specific heat capacity values indicated that graphene could be utilized as a sensing material in the construction of thermal biosensors for procarbazine determination.

Sticking cell disease is a defect in hemoglobin structure that leads to deficiency in oxygen transferring to tissues. Voxelotor is a new compound that achieved FDA approve to treat SCD, recently. In this study, we aimed to introduce novel structure based on the voxelotor to cure the mentioned condition more effectively. At the beginning, various properties of Voxelotor including electronic properties, reactivity and stability were assessed via B3LYP/6-311++G(d,p) method and Global Reactivity in said method that revealed Voxelotor is a stable compound with low reactivity. In addition, docking potential of Voxelotor into active site of hemoglobin S was investigated. Then, several molecules were designed and optimized based on the Voxelotor structure. Docking and physicochemical properties of investigated molecules were analyzed. Results of presented study revealed that between four molecules (V-NNC, V-NNN, V-CNC and V-CNN) with higher potential to interact with Hemoglobin S in comparison with Voxelotor, only V-NNC has the optimum physicochemical features. So, molecular structure screening and evaluating of Voxelotor and designing novel compounds based on it leads to introducing an optimized molecule with suitable potential to treat SCD.

The aim of this study is immobilization of mesoporous silica by tannin (tannin@SBA-15) for removal of acid blue 62 from aqueous media and determines the adsorption isotherm, thermodynamic and kinetic parameters. The characterization of adsorbent was carried out by different techniques such as Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), N2 adsorption/desorption, scanning electron microscope (SEM) and transmission electron microscope (TEM). UV-Vis spectrophotometer was also applied to determine the amount of remaining dye in the solution. The Effect of some parameters such as pH, adsorbent dosage and contact time for removal of acid blue 62 was examined and optimized at temperatures ranging from 25 to 45 ⁰C. For determining the type of Isotherm model, Langmuir, Freundlich and Temkin were used and for attaining the Thermodynamic parameters such as changes in Gibbs free energy (ΔG), enthalpy (ΔH), and entropy (ΔS), Vant Hoff equation were applied. Optimum values were pH of 2, contact time of 90 min and absorbent dosage of 0.03 g. The Langmuir isotherm model showed very good agreement with the equilibrium data with maximum adsorption capacity of 1000 mg/g. The thermodynamic analysis also revealed that the adsorption process was feasible, spontaneous and exothermic. The results also indicated that the adsorption of acid blue 62 onto Tannin-aminated SBA-15 follows the pseudo-second order kinetic model. Tannin@SBA-15 has a good potential for acid blue 62 dye adsorption from aqueous media.