Current Physical Chemistry - Volume 12, Issue 1, 2022

Finite-difference expressions for the chemical potential (negative electronegativity) and hardness (inverse softness) descriptors of molecular and donor-acceptor systems are summarized and chemically “biased” (informed) and “unbiased” (uninformed) estimates of charge-transfer (CT) descriptors in A(acid)-B(base) systems are reexamined. The former recognizes the chemical characteristics of reactants and the chemic Read More

Background: Benzoyl thiourea derivatives linked to morpholine and piperidine have been reported to possess good antifungal activity. Objective: The aim of the study was to find the correlations between the quantum chemical calculations and the antifungal activity of the benzoyl thiourea derivatives linked to morpholine and piperidine. Methods: Optimization of six compounds BTP 1-3 and BTM 4-6 was carried out with DFT Read More

Aim: Corrosion of mild steel pipe line when exposed to dilute sulphuric acid is a very serious problem for people in the industry and they are in constant search of highly efficient corrosion inhibitors for acidic medium. For designing new corrosion inhibitors, a through knowledge of corrosion and adsorption mechanism is required. Background: Pitting, cracking and uniform types of corrosion are very common forms of corrosi Read More

Aims: This study aimed at determining the synthesis, DFT studies, and specific heat capacity (Cp) of azo dyes composed of derivatives of 2-aminothiazole and thymol. Background: To date, azo dyes have transitioned from the science of molecules to the science of materials very elegantly. 2-aminothiazole and thymol have a wide biological application window. Therefore, attempts have been made to couple these t Read More

Aims: Kinetic study of iodination of propanone in different acidic medium by using colorimeter. Background: The kinetic experimentation of iodination of propanone has been done in presence of different acid such as sulphuric acid, hydrochloric acid and acetic acid. The rate law of the iodination of propanone in acidic medium is determined by observing the disappearance of the brownish yellow colour of iodine in aque Read More

Background: The Fenton reaction is of growing interest due to its primary function in bodily processes and industrial waste disposal. However, the effects of alcohol on this reaction have not been addressed. Therefore, we analyze for the first time the role that catalytic concentrations of alcohols play in the Fenton reaction. Methods: The Fenton reaction was carried out by measuring oxidation-reduction potential and pH m Read More

Introduction: In January 1968, an Israeli submarine "Dakar" sank in the Mediterranean Sea. The Dakar’s wreckage was not found until May 1999, when it was located between the islands of Cyprus and Crete at depth more than 3,000 m by the Nauticos Corporation, the same company which found a British passenger liner "Titanic" that sank in the North Atlantic Ocean after it collided with an iceberg. The possibility to recover Read More