Extraction of Cerium (III) by a Solvent Extraction Technique Using Diaminododecylphosphonic Acid (DADTMTPA): Experimental, Density Functional Theory and Molecular Dynamic Studies

Abstract This paper aims to present the recent results progress on diaminododecylphosphonic acid (DADTMTPA) as an extractant of cerium (III) from Ce(NO 3 ) 3 .6H 2 O solution medium. Different parameters including pH, temperature, extractant concentration, and foreign ions present in the aqueous phase were examined to investigate the extractional mechanism. The optimum conditions of solvent extraction of Ce(III) are as follows: under experimental conditions of 298 K and the initial concentration of Ce(III) being kept at 10 −4 M at pH 3.50. The agitation duration of 5 min for a volume ratio equal to 2, and the best yield is 77 % in one‐step. An increase in the temperature reduced the extraction process. The DADTMTPA extracts Ce(III) after the second cycle with a yield of 95 %. The extraction thermodynamic parameters such as Δ G , Δ H and ΔS are also determined and reported. On the other hand, density functional theory (DFT) based on B97D3 functional with 6‐311++G(d,p) basis set analysis and molecular dynamics simulations were used to extremely fast methods at calculating the non‐bonded interactions and to understand its properties of molecular interactions, which have proved to be an adopted and useful tool to predict and describe the chemical behavior of the evolution of the system

Investigation of NLO properties and molecular docking of 3,5-dinitrobenzoic acid with some benzamide derivatives

International audienceThe linear and nonlinear optical (NLO) properties of 3,5-dinitrobenzoic acid and some benzamide derivatives are determined using density functional theory. The B3LYP levels with a 6−311+G(d,p) basis are used to geometrically optimize 3,5-dinitrobenzoic acid with benzamide derivatives (DBBZM, DB1BZM, DB2BZM, DB3BZM, and DB4BZM). The low energy gap value indicates the possibility of intramolecular charge transfer. These calculations clearly show that the studied molecules can be used as attractive future NLO materials. Their first-order hyperpolarizability is found to be in the [3.479×10−30, 12.843×10−30 esu] range, indicating that they have significant NLO properties. Furthermore, the RDG, AIM, NBO analyses, the MEP, and gap energy are calculated. The presence of intermoleculars O–H⋯O and N–H⋯O is confirmed by a topological feature at the bond critical point, determined by AIM theory and NBO analyses. All of these calculations have been performed in gas phase as well as cyclohexane, toluene, and water solvents in order to demonstrate solvent effect on molecular structure and NLO properties. In a final step, a molecular docking study was performed to understand the structure–activity relationship