International Journal of new Chemistry
Volume:6 Issue: 4, Autumn 2019

In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing material for tetryl was investigated by density functional theory. For this aim, the structures of tetryl, carbon nanocone and their complexes were optimized geometrically. Afterwards, IR and FMO computations were done on them. The obtained thermodynamic parameters showed the interaction of carbon nanocone with tetryl is spontaneous, exothermic and experimentally possible. The Molecular orbital parameters like band gap, maximum transferred charge, electrophilicity, chemical potential and chemical hardness was also inspected and the results indicated that carbon nanocone can be used as an excellent sensing material for electrochemical detection of tetryl. The specific heat capacity values have also proved the heat sensitivity has abated after tetryl adsorption on carbon nanocone surface.

The perceived risk is assessed in order to conduct subjective evaluation of individual or community of probability of occurrence of accidents, crashes, and way of exposure to the related consequences. Although such estimation may not comply with what it occurs in real situation since this part is totally related to psychological aspect and at the same time it should be incorporated in planning for risk management. With respect to literacy, cultural, and gender levels and beliefs in communities, perception of the probable risk may be followed by some fluctuations. It has been tried in the present project to explore effect of factor of fear of disease on perceived possible risk among the people who live at neighborhood of MDF Manufacturing Companies. To analyze the rate of effect of fear of disease on the perceived possible risk at region and their relationship with demographic attributes including age, gender, education, having children, and employment in factory, the questionnaire with close-end questions of Likert spectrum type was administered. Data were analyzed by SPSS (v.16) and two-sample t-test and Pearson’s correlation coefficient and linear regression with (p<0.05). Based on the results, out of total respondents 228 persons (79.2%) were males and 60 one (20.8%) were females and among these respondents 180 members (62.5%) had children. The maximum average age (30-40years) and the highest educational level belonged to high school diploma with 125 members (43.4%) and the maximum annual expenses were estimated (50-100 million Rials).

In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) is starting from 11.19 to 4.00, which means that their chemical reactions change as soon as an anion change is done. Biological activity of predictions given by QSAR calculation is forecasted. Where the value of all the LogP that is available is positive, which indicates hydrophobic, on the other hand, PIC50 calculations are found that all the values below 5 are biologically active. To identify these molecules, computational data is used to determine the vibrational spectrum and electronic spectrum.

The present research article relates to the discovery of the novel drugs based on Zonisamide to treatment of autism disease. In first step, the electronic properties, reactivity and stability of the said compound are discussed. To attain these properties, the said molecular structure is optimized using B3LYP/6-311++G(d,p) level of theory at room temperature. The frontier molecular orbitals (FMOs) energies are used to calculate the global reactivity indices. Based on these indices, Zonisamide is a high stable compound and has low reactivity. In the next step, the optimized molecular structure of Zonisamide is docked into the potassium voltage-gated channel subfamily D member 2 (Kv4.2) and ligand-receptor interactions are analyzed. After that, the novel molecular structures based on Zonisamide backbone are designed and optimized. Designing the novel drugs are done using changes the backbone of Zonisamide and various functional groups. The interactions of the optimized molecular structures with the said potassium channel are analyzed using docking study.Based on these studies, ten molecules showed better ligand-receptor binding than Zonisamide. Finally, the physicochemical properties of the title compounds are analyzed. The compounds P3TZ, H2P3TZ, M2P3TZ, H4P3TZ and M4P3TZ are our novel drugs to treatment of autism disease based on the molecular docking and physicochemical properties.

The purpose of this research is to provide a deeper understanding of the planar high- symmetry configuration instability. In the ideal case, the distortion corresponds to the movements of nuclei along normal modes that belong to non-totally symmetric irreps of the high symmertry (HS) point group of molecule. The analysis of the structural distortion from the HS nuclear arrangements of the JT active molecules presents a challenge because of the superposition of the effects produced by many different normal modes. It is shown that the instability of planar configurations of Tetrafluoroethylene radical anion, CF2 = CF2− molecule, leading to symmetry breaking and distortions is induced by the pseudo Jahn-Teller effect (PJTE). It was proved that the PJTE is the only source of instability of high-symmetry configurations of molecules . Therefore, the instability of planar configuration leading to symmetry breaking and distortions is induced by the pseudo Jahn-Teller effect (PJTE). In other words, in the studied molecule, descent in symmetry is associated with increasing the stability of molecule, i.e. the more curvature of the lower of curve have played a major role in stabilization energy so that the increasing of stability is attributed to the pseudo Jahn-Teller effect stablization energy (PJTE stabilization energy).

The oil industry needs solid and reliable materials in almost all processes. By making nano-scale materials, lighter, more robust, and more robust equipment than today's products can be produced. Nanotechnology in the field of oil industry and its related industries, in addition to reducing the environmental hazards of this sector and the possibility of saving from harvesting of underground reserves, will provide the basis for the growth of the country's major industries. Oil and gas industry in Iran is a long time and enjoyed. From these enormous resources, it has created a special place for the country. The effort to achieve technology and improve the status of these industries is something that should be given special attention. For this reason, the oil, gas and petrochemical industries have not gone away far beyond the penetration of nanotechnology, and nanotechnology has also entered this area.