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Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory
(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 ...
In Silico Study on Chemical Properties and Reactivity of Enal Derivatives
(Wiley VCH Verlag, 2015-10)
The chemical properties and reactivity of enals were explored by means of quantum chemical methods of calculation. The substituent effects were examined by analyzing the formation of oxonium and carbenium intermediates via ...
Substituent effects on the photolysis of methyl 2-carboxylate substituted aliphatic 2H-azirines
(Elsevier Science, 2007-05)
In this study, the UV induced photochemical reactions of two 2H-azirines – methyl 2-chloro-3-methyl-2H-azirine-2-carboxylate (MCMAC) and methyl 3-methyl-2H-azirine-2-carboxylate (MMAC) – isolated in argon matrices are ...