індекси Фукуї

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.

DFT Theoretical Study of Some Thiosemicarbazide Derivatives with Copper

A theoretical study of the detection limit concept of copper traces in aqueous solution by using two thiosemicarbazides derivatives as ligands: 4-ethyl-3-thiosemicarbazide and thiosemicarbazide has been thoroughly investigated. The study was carried out experimentally by adsorptive stripping voltammetry.

Interaction of 5-Substituted 1,4-Naphthoquinones and Amino Thiotriazoles: Reaction Ways and Regioselectivi

Reactions of nucleophilic substitution between 5-R-2,3-dichloro-1,4-naphthoquinones and 4-amino-5- heteryl-4H-1,2,4-triazoles-3-thiols were carried out. It is shown that the interaction can take place in two alternative ways and the reaction direction is controlled by reaction conditions. Search of differences in atoms reactivity in investigated molecules by comparing the calculated Fukui atonic indices was conducted.