DFT calculations | Academic Journals and Conferences

DFT Study of Some Copper Complexes and Their Detection Limit

A theoretical investigation was probed to shed light on the correlation between low detection limit (LOD) in AdSV technique and metal trace complexes stability energy. The study was conducted by means of DFT calculations of copper traces complexation by using three different organic molecules as chelating agents, such as: morin, red pyrogallol and thymolphtalexone. The quantum chemistry calculations were carried out at the B3LYP/6-31G(d) level implemented in Gaussian 09 program package.

Amidoxime-Functionalized (9,10-Dioxoantracen-1-yl)hydrazones

New (9,10-dioxoanthracen-1-yl)hydrazones containing amidoxime fragments were synthesized by the interaction of corresponding hydrazones of malonodinitrile, ethyl cyanacetate, ethyl acetoacetate, and acetylacetone with hydroxylamine in boiling dioxane in the presence of sodium acetate.

Experimental and DFT Study of Azo-bis-Cyanuric Chloride Polar Diels-Alder Reaction with a Number of Dienes. Ways of Further Modification of the Obtained Products

The reaction of azo-bis-cyanuric chloride as strong electrophilic aza-dienophile in Diels-Alder cycloaddition with a number of dienes of different nucleophilicity, namely 2,3-dimethylbutadiene, 2-methylbutadiene and 1-acethoxybutadiene, was carried out and computationally analyzed on B3LYP/6-31G(d,p) level. Local and global reactivity indices, based on FMO theory, as well as TS geometries and activation energies were calculated. Reaction proceeds rapidly with high yields and in mild conditions. Ways of products further modification by chlorine atoms substitution were also studied.