Density functional theory calculations at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-31G(d,p) level have been performed to elucidate the mechanism and reaction energetics for the reduction of hydrogen peroxide by ebselen, ebselen diselenide, ebselen selenol, and their sulfur analogues. The effects of solvation have been included with the CPCM model, and in the case of the selenol anion reaction, diff...

The reaction of 2,2′-diiodo-1,1′-biphenyl (1a) with ethynyl ferrocene (2) gave trace amounts the expected 2,2′-bis(ferrocenylethynyl)-1,1′-biphenyl (3) together 9-(ferrocenyl(ferrocenylethynyl)methylene)-9H-fluorene (4), formed via a cyclization process during Sonogashira cross-coupling reaction, as major product. In contrast, similar 2,2′-diiodo-1,1′-diphenyl ether analogue 2 anticipated 2,2′-...

Structural and electronic properties and chemical fate of free radicals generated from hydroxyurea (HU) and its methylated analogues N-methylhydroxyurea (NMHU) and O-methylhydroxyurea (OMHU) are of utmost importance for their biological and pharmacological effects. In this work the cis/trans conformational processes, tautomerizations, and intramolecular hydrogen and methyl migrations in hydroxy...

Electronic structure methods have been applied to calculate the gas and aqueous phase reaction energies for base-induced rearrangements of N-chloropiperidine, N-chloro-3-(hydroxymethyl)piperidine, and N-chloro-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine. These derivatives have been selected as representative models for studying the chemical fate of environmentally relevant chloramines. The p...

DFT(B3LYP) studies on first protonation step of a series of Cu(II) complexes of some tripodal tetraamines with general formula N[(CH(2))(n)NH(2)][(CH(2))(m)NH(2)][(CH(2))(p)NH(2)] (n = m = p = 2, tren; n = 3, m = p = 2, pee; n = m = 3, p = 2, ppe; n = m = 3, tpt; n = 2, m = 3, p = 4, epb; and n = m = 3, p = 4; ppb) are reported. First, the gas-phase proton macroaffinity of all latter complexes ...