Effect of the Solvent Polarity on the Optical Properties in the (OC)5Cr=(OEt)(Ph) Complex: A Quantum Chemical Study

Russian Journal of Physical Chemistry A - In this study, using the B3LYP* method, quantum chemical computations were applied for analyzing the effects of solvent on the electronic spectrum features...     

Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational workflow

Molecular Diversity - The latest global outbreak of 2019 respiratory coronavirus disease (COVID-19) is triggered by the inception of novel coronavirus SARS-CoV2. If recent events are of any...     

Synthesis and Antimicrobial Activity of Some Novel 7-Chloro-4-aminoquinoline Derivatives

Russian Journal of General Chemistry - A number of novel 7-chloro-4-aminoquinoline derivatives have been efficiently synthesized by nucleophilic aromatic substitution reaction of...     

Synthesis and Characterization of Some Heteroaromatic Derivatives of 3‐But‐2‐enoyl‐chromen‐2‐one and Their Potential as Anti‐inflammatory Agents

A novel series of chromen‐2‐ones containing pyrazole, isoxazole, oxazine, and thiazine substitutions have been synthesized by reacting 3‐[3‐(4‐chloro‐phenyl)‐acryloyl]‐chromen‐2‐one and 3‐[3‐(3‐methoxy‐phenyl)‐acryloyl]‐chromen‐2‐one with various cyclizing agents such as hydrazine, phenylhydrazine, urea, and thiourea. The structures of all the synthesized compounds were confirmed by the use of IR, ¹H‐NMR, mass spectroscopy, and elemental analysis data. All the newly synthesized compounds were evaluated for their anti‐inflammatory activity at a dose of 100 mg/kg body weight in carrageenan‐induced rat paw edema model. The entire series of the compounds exhibited moderate to good anti‐inflammatory activity, with the percentage inhibition of edema formation ranging from 39.99 to 63.15 against the reference drug ibuprofen (100 mg/kg) that showed 78.96% inhibition at the third hour. Compounds 3a , 3c , and 3d showed good inhibitory activity, whereas compounds 3b , 3e , 3f , and 3j showed moderate inhibitory activity at the third hour.     

Heat transfer in rarefied couette flow on the basis of discrete ordinate method

The method of discrete ordinates, in conjunction with the modified “half-range” quadrature, is applied to the study of heat transfer in rarefied gas flows. Analytic expressions for the reduced distribution function, the macroscopic temperature profile and the heat flux are obtained in the general n-th approximation. The results for temperature profile and heat flux are in sufficiently good accord both with the results of the previous investigators and with the experimental data.     

Non-linear couette flow with heat transfer using the B-G-K model

Zusammenfassung Die Wärmeübertragung in der ebenen Couette-Strömung eines verdünnten Gases ist mit Hilfe der Momenten-Methode, angewendet auf das nicht lineare B-G-K-Modell, untersucht worden. Im Falle der isothermen Strömung reduziert sich die Geschwindigkeitsverteilung auf die Resultate der linearisierten B-G-K-Gleichung. Die Übereinstimmung der Resultate für die Temperaturverteilung und den Wärmefluss mit den Ergebnissen von früheren Arbeiten ist befriedigend.     

Monte Carlo studies of the coalescence and breakage characteristics of solid-liquid suspensions under shear

Summary A simple model for the breakage frequency of solid aggregates in a suspension under shear is developed based on the concept of bound liquid. This model is superior to the artificial models used by earlier workers. This is used along withSmoluchowski's expression for the coalescence frequency to simulate the aggregation-desaggregation behavior of suspensions using the Monte Carlo technique. The effect of initial particle size distribution, shear rate, viscosity of the medium, etc., are studied and are found to be in accord with intuitive expectations.With 5 figures     

On the coupling of non-LTE radiation with a rarefied diatomic gas

This paper extends a kinetic model given earlier to non-LTE radiation field. Separate temperature scales are used for the relaxations of the rotational, vibrational, and translational modes of diatomic molecules.