Search results for "Quantum"
showing 10 items of 9714 documents
The Role of Emission Layer Morphology on the Enhanced Performance of Light-Emitting Diodes Based on Quantum Dot-Semiconducting Polymer Hybrids
2016
The influence of the morphology of quantum dot (QD)-semiconducting polymer hybrid emission layers on the performance of quantum dot-based light emitting diodes (QLEDs) is systematically investigated. Chemically grafted QD-semiconducting polymer hybrids are fabricated by the ligand exchange procedure between CdSe/CdxZn1−xS QDs and a new block copolymer consisting of a carbazole-based electroactive block with a low highest occupied molecular orbital level and a disulfide-based anchor block. The performance of QLEDs with hybrid emission layers is compared with QLEDs utilizing QD-only and physically mixed QD/polymer emission layers. It is shown that only in the emission layers formed by chemica…
Fluorescence enhancement of amine-capped CdSe/ZnS quantum dots by thiol addition
2011
The present communication reports that while addition of alkyl thiols drastically reduces the fluorescence of CdSe core quantum dots, it actually enhances the emission properties of already highly fluorescent amine-capped CdSe/ZnS core-shell quantum dots.
Theoretical study of the OH addition to the β-pinene
2004
The initial step of the mechanism of the OH + β-pinene gas-phase reaction was investigated by means of ab initio calculations. Four different possibilities for the OH addition to the double bond are discussed, corresponding to the addition on each C atom of the double bond, and for each one, either the syn or anti OH attack to the two methyl groups on the (bi)cyclic molecule. Energy barriers calculated at the QCISD(T)/6-31G(d) level of theory on UMP2/6-31G(d) optimised structures, show that there are preferred orientations for the OH addition under atmospheric conditions of temperature and pressure.
Quantum dot/cyclodextrin supramolecular systems based on efficient molecular recognition and their use for sensing.
2011
A supramolecular system based on ketoprofen functionalised CdSe/ZnS nanoparticles and pyrene-modified β-CD was prepared and successfully used for molecular sensing of different analytes. In addition, a strategy for the individual recovery of all the components of the sensing assay is reported.
Dicopper(II) Metallacyclophanes as Multifunctional Magnetic Devices: A Joint Experimental and Computational Study
2015
Metallosupramolecular complexes constitute an important advance in the emerging fields of molecular spintronics and quantum computation and a useful platform in the development of active components of spintronic circuits and quantum computers for applications in information processing and storage. The external control of chemical reactivity (electro- and photochemical) and physical properties (electronic and magnetic) in metallosupramolecular complexes is a current challenge in supramolecular coordination chemistry, which lies at the interface of several other supramolecular disciplines, including electro-, photo-, and magnetochemistry. The specific control of current flow or spin delocaliz…
Multidentate Polysarcosine-Based Ligands for Water-Soluble Quantum Dots
2016
We describe the synthesis of heterotelechelic polysarcosine polymers and their use as multidentate ligands in the preparation of stable water-soluble quantum dots (QDs). Orthogonally functionalized polysarcosine with amine and dibenzocyclooctyl (DBCO) end groups is obtained by ring-opening polymerization of N-methylglycine N-carboxyanhydride with DBCO amine as initiator. In a first postpolymerization modification step, the future biological activity of the polymeric ligands is adjusted by modification of the amine terminus. Then, in a second postpolymerization modification step, azide functionalized di- and tridentate anchor compounds are introduced to the DBCO terminus of the polysarcosine…
Bonding in the heavy analogue of hydrogen cyanide: the curious case of bridged HPSi.
2010
The bonding of firstand second-row elements differ dramatically. The simplest unsaturated silicon hydrides Si2H2 and Si2H4 exhibit quite unusual geometries [1] compared to the analogous hydrocarbon molecules. For example, the most stable form of Si2H2 is nonplanar with C2v symmetry and two bridging H atoms, in sharp contrast to linear acetylene, HC! CH. Phosphorus and nitrogen share many of the same bonding characteristics, but P prefers single over multiple bonds. For these reasons, it may be difficult to predict the most stable isomeric arrangement, even for a small molecule with a single Por Si atom and especially when it contains both. Silicon–phosphorus bonds are important in materials…
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with CO functionality: an ab initio study
2001
Abstract The mechanism of the addition of a nucleophile (an alkylthiol group) to a double bond of α,β-unsaturated systems in the gas phase was explored. In this study, intermediates of the reaction were also investigated using ab initio calculations (RHF/6-31G ∗ and MP2/6-31+G ∗ ). Our results indicate that direct dipolar attack of the S–H group of an alkylthiol on the CC double bond is a reasonable reaction path. The present results represent, therefore, additional support for our hypothesis. This suggests that the mechanism of cytoprotection might be mediated, at least in part, by a reaction between the olefinic acceptor and the sulfhydryl-containing groups of the mucosa.
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes
2017
In this work, we present scaled variants of the DLPNO-CCSD(T) method, dubbed as (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T), to obtain accurate interaction energies in supramolecular complexes governed by noncovalent interactions. The novel scaled schemes are based on the linear combination of the DLPNO-CCSD(T) correlation energies calculated with the standard (LoosePNO and NormalPNO) and modified (Loose2PNO and Normal2PNO) DLPNO-CCSD(T) accuracy levels. The scaled DLPNO-CCSD(T) variants provide nearly TightPNO accuracy, which is essential for the quantification of weak noncovalent interactions, with a noticeable saving in computational cost. Importantly, the accuracy of the proposed schemes is…
Highly fluorescent and photostable organic- and water-soluble CdSe/ZnS core-shell quantum dots capped with thiols
2012
Highly fluorescent organic- and water-soluble CdSe/ZnS core-shell quantum dots (QDs) with thiol ligands chemisorbed on the QD surface were synthesized by the replacement of amine ligands by alkyl thiols under very mild conditions. The QDs exhibited an even greater photostability than the initial core-shell amine capped QDs.