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Catalytic, regioselective, and green methods for rearrangement of 1,2-diaryl epoxides to carbonyl compounds employing metallic triflates, Brønsted-acidic ionic liquids (ILs), and IL/microwave; experimental and computational substituent effect study on aryl versus hydrogen migration
(Elsevier Science, 2014-08)
The Lewis-acid catalyzed rearrangement of parent trans-stilbene oxide 1 was studied with M(OTf)3/DCM and M(OTf)3/[BMIM][BF4] (M = Bi, Al, Ga, Sc, and Yb; [BMIM] = butylmethylimidazolium) and Zn(NTf2)2, and with Bi(OTf)3/[BMIM][X] ...
Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory
(Elsevier, 2015)
A series of zinc phthalocyanine dyes with different electron-donating and electron-withdrawing substituents and using the COOH as the anchor group that interacts with the semiconductor (TiO2) surface, were studied employing ...
Dft study of the optical properties and substituent effects in macrosyclic systems formed by metallo-porphyrins for their potential applicatión in solar cells
(2015)
Dye-sensitized solar cells (DSCs) were designed by Michael Grätzel. They have become as a promising inexpensive alternative to light-current conversion. Basically, DSCs are constituted by nanocrystalline films of a ...
On the stability of the RuCl2(triphenylphosphine)(2)(amine) complexes: Ligand substituent effects of cyclic and acyclic amines
(Elsevier B.V., 2014-10-15)
In this investigation we applied the Density Functional Theory to understand the substituent effects of cyclic and acyclic amines on the stability of RuCl2(PPh3)(2)(amine) complexes. In order to evaluate the relative ...
Substituent effect on the rate of the hydroxyl and phenyl radical spin trapping with nitrones
(CHEMICAL SOC JAPAN, 2002-09)
Hydroxyl and phenyl radical spin trapping rates by alpha-phenyl-N-t-butylnitrone (PBN, N-benzylidene-t-butylamine N-oxide) and its analogs were determined using a competitive trapping method. Hydroxyl radical was generated ...