International Journal of New Chemistry
Volume:10 Issue: 4, Autumn 2023

In this research, the electronic structure and optical properties such as dielectric function and optical constants of boron nitride and carbon nanotubes (0,5), (3,3) and (2,4), which all have a small diameter of about 4Å, it has been studied with the help of density functional theory and using first principles. The calculated band structure of these nanotubes shows that carbon nanotubes with a small diameter can have metallic or semiconducting properties depending on the chirality of the nanotube, while boron nitride nanotubes are semiconducting with a high gap regardless of the chirality. In addition, the results of optical calculations indicate that, unlike boron nitride nanotubes, the absorption spectrum of carbon nanotubes with a small diameter strongly depends on the chirality of the nanotube. The results of this research are reported in good agreement with theoretical and experimental data. The emergence of nanotechnology has caused a huge revolution in all aspects of human life, including electronics, medicine, the military, and space industries

The stability constants of Glycine and Ni(II)Glyx complexes (x = 0-3) in aqueous solution were studied by potentiometric titration at 25°C. The data analysis afforded insight on speciation, which was further confirmed by measuring absorbance in the UV-VIS region, covering a pH range from 2 to 11 to establish the Ni(II)Gly complex extinction coefficients. The potentiometric and spectroscopic data were analyzed using the computer program ESTA. It was shown that the formation of Ni(II)/glycinate complexes are strongly pH dependent. The Ni(II) competes with the protons bound to Glycine at the amine and carboxylate moiety. The successive formation of the NiL, NiL2 and NiL3 was observed as the pH was increased. Free Ni(II) complexes with one Glycine ligand above pH 4 followed by further association of another Glycine ligand above pH 6 and again at pH 8 to form the NiL3 complex. The stability of the complexes is proportional to the number of glycine ligands bound. The analysis of the spectroscopic data supports this trend as an increase in Glycine bound to the Ni(II) center. However, it increases its stability in need of shorter wavelength (higher energy) to excite the electron, suggesting stronger field splitting exerted by the glycine ligand due to higher stability. Thermodynamics study proposed that the increase in stability of the Ni(II) complexes was in this direction: NiL3 > NiL2 > NiL Good correspondence between theoretical and experimental data, low standard deviations in the stability constants and low RH lend reasonable confidence in all obtained results.

The population has increased and resulted in an increase in the demand for energy sources and various types of waste. Palm oil fronds and stems are a type of solid waste which numbers are increasing rapidly due to the expansion of palm oil agriculture. Eco-energy can be used by knowing the water content and ash content. Therefore, the purpose of this study is to determine the water content and ash content of the fronds and stems of palm oil as eco-energy briquettes. The method of this research is an experimental research method starting from the collection of raw materials, drying, testing the water content and testing the ash content. From the results of the study it was found that with a ratio between fronds and palm oil stems, namely 1:1, the water content is 0.21% and the ash content iss 0.30%; a ratio of 1:2 means a water content of 0.23% and an ash content of 0.27%; a ratio of 1:3 means a water content of 0.20% and an ash content of 0.25%; a ratio of 2:1 means a water content of 0.22% and an ash content of 0.29%. All of the briquettes comply with SNI (Indonesian National Standard) where the water content of the briquettes according to SNI (SNI 01-6235-2000) is a maximum of 8% and a maximum briquette ash content of 8%.

Bio-diesel has proven to be a better alternative to fossil diesel due to its eco-friendly, ease of production, high cetane rating and sustainability (renewable) which are the major drawback of fossil fuel. In this study, a non-edible avocado seed oil was used to formulate biodiesel. The avocado seed oil was extracted using cold press mill. The seed oil was then subjected to esterification to reduce the acidic value to <1mgKOH/g using sulphuric acid catalyst (H2SO4). Subsequently, the optimisation of the transesterification process was carried out by investigating the effect of different blend of molarity of oil to methanol (1: 6, 1.5:6, 2: 5, and 2.5:4.5) concentration of KOH catalyst % weight (0.5, 1, 1.5 and 2), reaction time in minutes (55, 65, 75, and 85) and reaction temperature (55,60,65 and 70) OC on the yield of ASO biodiesel (%). The study revealed that highest ASO biodiesel yield (%) was observed with KOH 1% weight concentration; 75 min reaction time, 650C and 1: 6 molarity of oil to methanol. The physico-chemical parameters of ASO biodiesel assessed were in conformity with ASTM standard and with literature. The assessment revealed that ASO biodiesel has some improved properties over fossil diesel. Therefore, it can be used solely or as a blend in diesel engine.

Oxycodone is an opioid medicine that is widely prescribed for the treatment of the diseases that are accompanied with sever and chronic pains. In the recent decade, residual pharmaceutical compounds (especially antibiotics and analgesics) have begun to be considered as emerging environmental pollutants due to their continuous input and persistence to aquatic ecosystem even at trace concentrations. Besides, oxycodone is very addictive and at high dosages cause serious life-threatening side effects including bradycardia, circulatory collapse, respiratory depression and even death. In this respect, developing a rapid, simple and sensitive analytical method for the determination of oxycodone is very important. Therefore, in this study, overoxidized poly(4-aminophenol) was electrosynthesized on the surface of a glassy carbon electrode and its applicability for the measurement of oxycodone was investigated for the first time. The modified electrode was characterized by Fourier-transform infrared spectroscopy (FT-IR), cyclic voltammetry (CV) and square wave voltammetry (SWV) techniques. The obtained voltammograms showed a well-defined peak for oxycodone at +1.36 V (vs SCE). The influence of all of the effective experimental parameters on the signal intensity was investigated and optimized. Under the optimized conditions, the designed sensor exhibited two dynamic ranges (20-100 µM) and (100-1000 µM) with y = 0.0701x + 5.8033 (R2=0.9984) and 0.0146x + 11.519 (R2=0.9985) equations respectively. The values of limit of detection (LOD) and limit of quantification (LOQ) were 5.75 and 19.17 µM respectively.

With the uncontrolled increase of world population and due to the reduction of energy resources, scientists have thought about using clean and renewable energy such as wind, sun, tide, etc. to use clean and cheap energy with the aim of reducing Environmental pollution, along with increasing the productivity of photovoltaic cells, three organic dyes based on tri-azine were used. The structure of these three dyes was plotted by Gaussian software and optimized by Gaussian program, then in terms of electron excitation. Verticals were studied by DFT and TDDFT quantum methods in gas and liquid phases by SMD method. In this type of pigments, due to the presence of the pigment agent in the structure of molecules, we see the scattering of electron clouds and orbital overlap, which cause more polarization and resonance in them. The effect of polar solvent also intensifies it. As the energy gap decreases by the solvent, charge separation and bond lengths occur in the pigments. According to Homo and Lumo energy forms, λ max wavelength changes, D-CT electron transfer changes, ∆π charge changes and Δμ excitation transfer density changes, three pigment comparisons in gas and solution phases were performed and found:For the first dye, the blue or hypsochromic transfer is not separated, the transitions are n → π * and are localized.For the other two pigments, red or batochromic transfer has taken place, in the pigments, separation has occurred and the transfers are of the type n → π * and are delocalized.