Porous biochar modified with polyethyleneimine (PEI) for effective enrichment of U(VI) in aqueous solution.

Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV-Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach.

Quantum mechanical and photovoltaic studies on the cocrystals of hydrochlorothiazide with isonazid and malonamide

In the present work, the molecules, N-(4-chlorophenyl)-2-[6-(benzoyl)-2-benzothiazolinone-3-yl]acetamide (CBBA), N-(6-methyl-2-pyridyl)-2-[6-(2-chlorobenzoyl)-2-benzothiazolinone-3-yl]acetamide (MCBA), N-(3-Chlorophenyl)-2-[6-(2-fluorobenzoyl)-2-benzothiazolinone-3-yl]acetamide (CFBA) and N-(6-methyl-2-pyridyl)-2-[6-(2-fluorobenzoyl)-2-benzothiazolinone-3-yl]acetamide (MFBA) have been synthesized followed by the study of vibrational spectra and electronic properties. Photochemical and thermochemical modeling of the title compounds is also performed to analyze its ability to be used as phtosensitizers in dye-sensitized solar cells (DSSCs) and the compounds are found to show good light harvesting efficiency (LHE) and good free energy of electron injection to be used in the photo-voltaic cells. The non-linear optical (NLO) activity of the compounds has been investigated and second-order hyperpolarizability values vary in the order CFBA > CBBA > MCBA > MFBA. Natural bond orbital analysis provided insights into the various possible intramolecular interactions. Molecular docking has been accomplished by the Schrodinger suite to understand the binding interactions of the analyzed ligands with Cyclooxygenase 1 (COX1). Molecular docking studies indicated that compound MFBA had the best binding affinity.

Spectroscopic, quantum mechanical studies, ligand protein interactions and photovoltaic efficiency modeling of some bioactive benzothiazolinone acetamide analogs

The density functional theory was used to understand the adsorption process of Cd(II), Cr(III), Cu(II), Hg(II), Pb(II), and Zn(II) ions with the methacrylate monomer derived of vanillin (VMA). Different analyses were carried out: Conformational analysis, molecular electrostatic potential (MEP), adsorption energy, frontier orbitals, hardness, and softness, all of which are necessary to predict the formation of complexes. By means of the molecular electrostatic potential and frontier molecular orbital (FMOs), the best region for adsorption was found, so each metallic ion of the study was placed close to the nitrogen and oxygen atoms of the imine and carboxyl groups of vanillin monomer, respectively. The bond of the metal ions with the nitrogen atom was shown to be stronger than with oxygen atoms, because the charge density of the nitrogen is increased in the formation of the Schiff base with the proximity of the aromatic ring. The monomer showed to be more adsorbent for the Cu(II), Cr(III), and Pb(II) ions because of the high energy values involved. The analysis QTAIM was investigated to understand the character of the interaction between vanillin monomer and metal species, which were shown in almost all cases as covalent partial. Thus, the monomer derived from vanillin has good stability in water and is therefore considered a good material for the remediation of effluents and poisonings.

A DFT-based analysis of adsorption of Cd2+, Cr3+, Cu2+, Hg2+, Pb2+, and Zn2+, on vanillin monomer: a study of the removal of metal ions from effluents

Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C 7 ClH 9 N) + (NO 3 ) –

R. Hakiri

Papers

Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C 7 ClH 9 N) + (NO 3 ) –