Determining the Most Stable Structure of Benzamided Derivatives Using Density Functional Theory (DFT)

This study aims to determine the energy change ∆E and determine the most stable compound based on computation results using the Density Functional Theory (DFT) method. In determining the energy change ∆E and determining the most stable compound, computational chemical calculations were used using NWChem version 6.6 software with the DFT method with the B3LYP / 3-21G base set hybrid function, the results of the calculations were visualized using the Jmol software. The results of computational calculations on the compound Benzamide is 57467.3632844735 kJ / mol, (4 - chlorocarbonyl - benzial) - pyridine acid carbamics - 3 - ilmetyl ester is 641022.0125237265 kJ / mol, (4- phenylcarbamil benzyl) - pyridine acid carbamic - 3 - ilmetyl ester of 491144.0953277345 kJ / mol, [4- (2-nitro - phenyl carbamoyl) - benzyl] - pyridine acid carboxy - 3 - ilmetyl ester of 1031145,366027853 kJ / mol while for [4 - 2 (amino - phenyl carbamyl) - benzyl) - carboxylic acid - 3 - ilmetyl ester of -1034711.17423932 kJ / mol. Based on these data it can be concluded that [4 - 2 (amino - phenyl carbamyl) - benzyl) - carboxylic acid - 3 - ilmetyl ester is the most stable compound formed because of its lowest price (exothermic)

Computational Study of Structural, Molecular Orbitals, Optical and Thermodynamic Parameters of Thiophene Sulfonamide Derivatives

Thiophene and sulfonamide derivatives serve as biologically active compounds, used for the manufacture of large numbers of new drugs. In this study, 11 selected derivatives of thiophene sulfonamide were computed for their geometric parameters, such as hyperpolarizability, chemical hardness (ƞ), electronic chemical potential (μ), electrophilicity index (ω), ionization potential (I), and electron affinity (A). In addition, FT-IR and UV-Vis spectra were also simulated through theoretical calculations. The geometrical parameters and vibrational frequencies with assignments of the vibrational spectra strongly resemble the experimentally calculated values. Besides, the frontier molecular orbitals were also determined for various intramolecular interactions that are responsible for the stability of the compounds. The isodensity surfaces of the frontier molecular orbitals (FMOs) are the same pattern in most of the compounds, but in some compounds are disturbed due to the presence of highly electronegative hetero-atoms. In this series of compounds, 3 shows the highest HOMO–LUMO energy gap and lowest hyperpolarizability, which leads to the most stable compound and less response to nonlinear optical (NLO), while 7 shows the lowest HOMO–LUMO energy gap and highest hyperpolarizability, which leads to a less stable compound and a high NLO response. All compounds have their extended three-dimensional p-electronic delocalization which plays an important role in studying NLO responses.

Chalcone Derived Pyrazole Synthesis via One-pot and Two-pot Strategies

Pyrazole is an imperative heterocyclic molecule in the synthetic and medicinal fields. Pyrazole is stable compound that is particularly used in pharmaceutical applications (i.e., anticancer, antifungal, antiviral, antimicrobial and antioxidant) and electronic industries. This review depicted the synthesis of pyrazoles derivatives by employing chalcone derivatives as a starting material via one and two-pot strategies. The one-pot strategy is an exclusive method for chalcone cyclization and oxidation, while two-pot strategy is reported through the preparation of chalcone derivatives, i.e., pyrazoline, hydrazone and bromochalcone prior to the synthesis of pyrazole. One-pot strategy is frequently reported for pyrazole synthesis purposes due to unique, stable, reactive and well-known chalcone reactants having easy handing then two-pot strategy. This review is momentous in organic chemistry, especially synthesis related to pyrazole and drug industry.

Formation of a Sterically Crowded 1,6,6αλ4-Triselenapentalene and 4H-Selenopyran-4-selones Fused with Two Bornane Skeletons Through the Reaction of d-Camphor p-Toluenesulfonylhydrazone With a Base and Elemental Selenium

Reaction of d-camphor p-toluenesulfonylhydrazone with t-butoxide and elemental selenium in dimethylformamide at an elevated temperature afforded a stable compound having a unique 1,6,6αλ4-triselenapentalene ring and 4 H-selenopyran-4-selones along with dialkenyl diselenide, dibornylenes, and 1,2,5-triselenepin, and the structural confirmation of these products were carried out by X-ray crystallographic analysis. The sterically crowded 1,6,6aλ4-triselenapentalene ring fused with two bornane sleketons was stable enough under aerobic exposure and was inactive toward sodium borohydride reduction but was converted into 1,2-diselenole derivative through m-chloroperbenzoic acid oxidation.

Study on Detection Method of Oxygen-Uranium Ratio of UO2-MO Pellets

In this paper, the determination method of the atomic ratio of oxygen to uranium in UO2-MO pellets was studied. Through the experiments of UO2-MO pellets with different composition ratios, the results showed that MO in UO2-MO pellets was a stable compound and did not participate in the thermogravimetric reaction. Only uranium dioxide was oxidized into stable uranium trioxide in oxygen. By accurately measuring the net weight of samples after dehydration and the total weight after oxidation, the formula for calculating the oxygen-uranium ratio of UO2-MO pellets is derived by formula derivation, and the RSD of this method is better than 0.13%.

1,2,3,4-Tetrahydro-1,4,5,8-tetraazaanthracene revisited: properties and structural evidence of aromaticity loss

The synthesis and properties of 1,2,3,4-tetrahydro-1,4,5,8-tetraazaanthracene (THTAA) – a heterocycle involving both >N–H donating and =N– accepting moieties – have been reinvestigated. Unlike previously reported, THTAA is a thermally stable compound that can be re-sublimed at 300–310 °C without decomposition. Controlled introduction of substituents at the nitrogen atoms of THTAA led to variation of its electron donor/acceptor capability that allowed fine-tuning the absorption properties. The propensity of these compounds and a number of its derivatives to form infinite chains involving >N–H···N= and >N–H···Hal−···N+ atoms is demonstrated by X-ray structure analysis. The DFT level optimized and experimental geometry of THTAA and its derivatives show considerable loss of aromaticity within the quinoxaline moiety.

The Prospective Approach for the Reduction of Fluoride Ions Mobility in Industrial Waste by Creating Products of Commercial Value

In this work, we present the possibility to reduce the amount of fluoride ions in silica gelwaste by using different techniques or to immobilize these ions by creating products ofcommercial value. The leaching of fluoride ions from silica gel waste to the liquid medium wasdone under static and dynamic conditions. It was determined that the removal of fluoride ionsfrom this compound depends on various factors, such as dissociation, solubility, the w/s ratio,reaction temperature, leaching conditions, the adsorption properties of silica gel waste, and others.The obtained results showed that, by applying different techniques, the quantity of fluoride ionscan be reduced by 60%, while obtained water was neutralized by calcium hydroxide.Additionally, it was determined that silica gel waste is a promising raw material for thehydrothermal synthesis of a stable compound containing fluoride ions – cuspidine.

Increasing the load carrying capacity of highly loaded gears by nitriding

Nitriding is a common heat treatment process for highly loaded gears. A very hard compound layer with a thickness of a few microns is produced at the surface of the gear. In the underlying material areas, a diffusion layer with nitride precipitations is formed. This publication summarizes the state of knowledge of nitrided gears and gives an overview of the current state of research in the field of nitrided gears. It can be concluded that a high load carrying capacity of nitrided gears is dependent on an adequate NHD and a stable compound layer. However, due to the increased surface roughness after nitriding, the risk of micropitting increases, too. Therefore, it may be favourable to grind the gears after nitriding. Ground gears also can provide a high load carrying capacity, but it must be taken into account that the wear performance will decrease significantly, since it is mainly influenced by the compound layer. In addition, nitrided gears usually show a high sensitivity against local load peaks. Beyond creating a stable compound the layer, the realization of a sufficient nitriding hardness depth with larger gear sizes is a focus in the current field of research.

Arsagermene, a compound with an –AsGe double bond

Arsagermene, a stable compound featuring an AsGe double bond, was synthesized, isolated, and structurally characterized for the first time.