This work presents a density functional theory study of Ofloxacin (OFL) as a medicine with antibiotic activity. The Conformational behaviour, gas-phase acidity and metal ion affinity (MIA) analysis of the Ofloxacin with some selected cations from alkali (Li⁺, Na⁺, and K⁺), alkaline-earth (Be²⁺, Ca²⁺ and Mg²⁺) and transition (Zn²⁺, Cu²⁺, Ni²⁺, Co²⁺ and Fe²⁺) metals were explored. All structural optimizations were performed at the M06–2X level of theory with 6-311++G(d,p) using the basis set. The calculations demonstrated the following MIA order: OFL-Be²⁺ > OFL-Ni²⁺ > OFL-Co²⁺ > OFL-Cu²⁺ > OFL-Fe²⁺ > OFL-Zn²⁺ > OFL-Mg²⁺ > OFL-Ca²⁺ > OFL-Li⁺ > OFL-Na⁺ > OFL-K+. The results also showed that the MIA values are decrease in aqueous solution because of solvation effects. Natural bond orbital theory (NBO) and quantum theory of atoms in molecules (QTAIM) were used to probe the charge transfer process and the nature of interactions in the formed complexes. The results of the NBO analysis revealed that the charge transfer occurs from OFL and Mn+ with the metal cations acting as charge acceptors and the amount of charge transfer is in agreement with MIA. The QTAIM analysis shows that the (M–O) coordination interactions are quasi-covalent in complexes formed between OFL and alkali or alkaline-earth metal cations, whereas they are covalent in complexes formed with the transition metal cations and Be²⁺. The results confirm that the strengths of the interactions are in good agreement with electron densities at the bond critical points (BCP).

This work presents a comprehensive synthesis method for the development of a new hyperbranched unsaturated polyester resin (HUPR). The resin is synthesized by modifying dehydrated castor oil fatty acid (DCOFA) with methyl methacrylate (MMA) and styrene, dicyclopentadiene-maleate (DCPD-M), and trimethylol propane diallyl ether (TMPDE). The synthesis process involves the radical addition reaction of DCOFA with MMA and styrene, followed by the addition of DCPD-M and TMPDE to form a HUPR. The resulting resin exhibits enhanced properties, making it a promising candidate for car body putty in the polymer industry.

Hyperbranched polyester polyols have emerged as a promising candidate for polyurethane coatings due to their unique structure and properties. In this context, this paper aims to synthesize a new hyperbranched polyester polyol and evaluate its potential as a polyol for polyurethane coating applications. In this study, the synthesis of hyperbranched polyester polyol involves the reaction between a multifunctional alcohol and a multifunctional carboxylic acid or anhydride. It is further modified by incorporating 2-hydroxyethyl methacrylate and styrene. The properties of the polyester polyol were characterized using various analytical techniques, including FTIR, NMR, SEM and TGA. This paper also provides a discussion on the potential applications of the synthesized hyperbranched polyester polyol in several industries such as automotive, aerospace and construction.

A fast and facile one-pot procedure for the preparation of symmetric 5-Aryloyl-1,9-dimethyl-5,9-dihydro-2H-pyrano[2,3-d:6,5-d']dipyrimidine-2,4,6,8(1H,3H,7H)-tetraone derivatives by two-component reaction of N-methylbarbituric acid and arylglyoxalmonohydrates catalyzed by DABCO in ethanol at 50 ºC is described. This protocol has the advantages of environmental friendless, very simple operation, high regio- and chemoselectivity and moderate to excellent yields.

With the focus on calculating the equilibrium constant (Ka) of arsonic acids (RAsO(OH)2) in aqueous media, the behavior of both neutral and negatively charged species of some arsonic acids have been considered through the isodesmic reaction scheme with polarized continuum model of solvation. The relative pKa values of a number of arsonic acids were calculated using density functional theory (DFT), with methylarsonic acid (CH3AsO(OH)2) used as a reference molecule. Various basis sets such as (6-31G(d), 6-31+G(d), 6-311++G(d,p) and 6-311++G(2d,2p)) in conjunction with B3LYP computational method were examined. Finally the latter one was found to give better results. The results of applied B3LYP 6-311++G(2d,2p) method for pKa values of 25 arsonic acids in aqueous media showed good agreement with corresponding experimental pKa values. In this level of theory the average error was less than 0.3 pKa units. The type of substituent affected the acid strength, with electron withdrawing substituents lowering the pKa and electron releasing groups increasing it.

A new and simple synthetic methodology for the preparation of 3-arylpyrimido[4,5-c]pyridazine-5,7(6H,8H)-diones and 3-aryl-5-oxo-7-thioxo-7,8-dihydropyrimido[4,5-c]pyridazin-5(6H)-ones by a one-pot three component reaction of barbituric acid or thiobarbituric acid with arylglyoxals in the presence of catalytic amount of ZrOCl2∙8H2O as green Lewis acid and hydrazine hydrate at ambient temperature in water was reported. All of these pyrimidopyridazines derivatives have one clustered water molecule in their molecular structure. The use of ZrOCl2∙8H2O catalyst is feasible because of its easy availability, convenient handling, high stability, simple recovery, reusability, good activity and eco-friendly.

A green and efficient method for the synthesis of (4 or 5)-aryl-2-aryloyl-(1H)-imidazoles via self-condensation reaction of arylglyoxal hydrates in the presence of ammonium acetate using water as solvent under ultrasonic irradiation was reported. The reactions proceeded in high yields and very short reaction time. Introduced procedure is completely ecofriendly and don’t need any toxic organic solvent in all performing steps. In addition, we use computational chemistry for acquiring some information about the thermochemistry and geometrical structure of these imidazole derivatives.