4 Result(s)
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Characterization and Evaluation of Materials
Ataualpa A. C. Braga
Article
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Article
Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects
The combined use of transition metal-catalyzed C–H activation with aryne annulation reactions has emerged as an important strategy in organic synthesis. In this study, the mechanisms of the palladium(II)-catal...
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Article
Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study
In current study, secondary ketamine derivatives (1–6) were synthesized through refluxing of 2-acetyl naphthalene, substituted phenyl and benzyl thiosemicarbazides solutions in ethanol. Different spectroscopic pr...
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Article
A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties
Current research has focused on utilization of non-fullerene based organic materials for the advancement of nonlinear optical (NLO) based technology. The reference compound (DTPSR1) was used in tailoring process ...
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Article
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach
The reaction mechanisms of carbon dioxide and cyclohexene oxide copolymerization catalyzed by four different zinc(II)-magnesium(II) (labeled as M1-M2) catalysts were computationally studied using density funct...
