This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular properties and structure of the Blue-G1 intermediate melanoidin pigment. The chemical reactivity...

Abstract We review the early works which were precursors of Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and exact formulation Theory by Hohenberg Kohn’s theorem, we will introduce electronegativity theory hard soft acids bases. also present a general introduction to Fukui functions, their relation with nucleophilicity electrophilicity, an emphasis towards impo...

The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have been studied by resorting to the latest family of Minnesota density functionals. The chemical reactivity descriptors have been calculated through...

Heterogeneous catalysts have been widely used for peroxymonosulfate (PMS) activation to remove persistent contaminants in water. This study successfully prepared cobalt-doped TiO2 using a simple two-step approach activating PMS tetracycline (TC). The batch experiments showed complete TC degradation within 25 min caused by Co-TiO2 (0.1 g/L) of (1 mM) under visible light. system also demonstrated...

The ab initio simulation of charged interfaces in the framework density functional theory (DFT) is heavily employed for study electrochemical energy conversion processes. capacitance primary descriptor response interface. It essentially equal to inverse curvature as a function electron number, and such there appears conflict with fundamental principle piecewise linearity DFT that requires be ze...

Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at B3LYP level with base 6-311G (d,p). The inhibitory efficiency of molecule increases increasing concentration temperature. adsorption surface follows modified Langmuir model. thermodynamic quantities activation we...

A series of a new type of tetracyclic carbazolequinones incorporating a carbonyl group at the ortho position relative to the quinone moiety was synthesized and analyzed by tandem electrospray ionization mass spectrometry (ESI/MS-MS), using Collision-Induced Dissociation (CID) to dissociate the protonated species. Theoretical parameters such as molecular electrostatic potential (MEP), local Fuku...

The origin of catalysis and selectivity induced by room temperature ionic liquids in several organic reactions has putatively been associated with the concept of cation effect (hydrogen bond donor ability of the ionic liquids) or anion effect (hydrogen bond accepting ability of the ionic liquids). We show that there may be cases where this a priori classification may not be correctly assigned. ...