ABSTRACT
In this work, using Density Functional Theory (DFT) and Time Dependent DFT, the absorption spectrum, the optical gap, and the binding energy of scandium pnictogen family nanoparticles (NPs) are examined. The calculated structures are created from an initial cubic-like building block of the form Sc4Y4, where Y = N, P, As after elongation along one and two perpendicular directions. The existence of stable structures over a wide range of morphologies was one of the main findings of this research, and this led to the study of several exotic NPs. The absorption spectrum of all the studied structures is within the visible spectrum, while the optical gap varies between 1.62 and 3 eV. These NPs could be used in the field in photovoltaics (quantum dot sensitized solar cells) and display applications.
ABSTRACT
We describe a one-pot strategy to access 3-carboxyl- and 3-ketopyridines from readily available alkynes and propargylamine via a hydroamination process. This one-pot protocol uses alkynes as starting materials, has a broad substrate scope, and operates in aqueous media and open-air conditions. A series of aryl- and alkyl-substituted pyridines were synthesized. This green methodology can be scaled to laboratory size and was used for the synthesis of the natural product core, 4-aza-fluorenone. Density-functional theory and control mechanistic studies support a domino hydroamination/pericyclic reaction, which includes the formation of the enaminone intermediate and its transformation through an aza-Claisen rearrangement to the desired pyridine product.
Subject(s)
Alkynes , CyclizationABSTRACT
We designed and fabricated multilayer metal/metal-oxide surface relief diffractive grating structures by growing alternating Pt and SnO(x) layers. Optical interrogation at 633 nm reveals the temperature dependence of their reflection and transmission diffractive effects. This function is explored here in the context of a remote, spatially localized, photonic temperature sensing operation, achieving sensitivity of 10% per °C for the zeroth-order in the transmission mode. The experimental demonstration is found to be in good agreement with the results of rigorous coupled wave analysis of the composite metal/metal-oxide element.
