In this manuscript the ability of hydrogen and halogen bonding interactions, as well as metal coordination to enhance FF interactions involving fluorine substituted aromatic rings has been studied at the RI-MP2/def2-TZVPD level of theory. We have used 4-fluoropyridine, 4-fluorobenzonitrile, 3-(4-fluorophenyl)propiolonitrile and their respective meta derivatives as aromatic compounds. In additio...

The study of the polyfluorination and polytrifluoromethylation effects on electronic structure and intrinsic acidities has been performed using DFT B3LYP and NBO calculations for the valence isomers of benzene and phenol, i.e., the structures of prismane, benzvalene, Kekulé, and Dewar systems. Also the isodesmic reaction analysis approach to estimate the effects of the substituents on the acidi...

Mold powders are used as raw materials in continuous casting of steel industry; Also they are mostly composed of aluminum, calcium, silica oxides, alkaline and earth-alkaline oxides along with carbon and fluor. Two of the most important duties of mold powders are the lubrication of the space between mold walls and steel shell, and heat transfer control between steel shell and the copper mold. F...