Dataset Information

Charging OBO-Fused Double [5]Helicene with Electrons.

ABSTRACT: Chemical reduction of OBO-fused double[5]helicene with Group 1 metals (Na and K) has been investigated for the first time. Two doubly-reduced products have been isolated and structurally characterized by single-crystal X-ray diffraction, revealing a solvent-separated ion triplet (SSIT) with Na⁺ ions and a contact-ion pair (CIP) with K⁺ ion. As the key structural outcome, the X-ray crystallographic analysis discloses the consequences of adding two electrons to the double helicene core in the SSIT without metal binding and reveals the preferential binding site in the CIP with K⁺ counterions. In both products, an increase in the twisting of the double helicene core upon charging was observed. The negative charge localization at the central core has been identified by theoretical calculations, which are in full agreement with X-ray crystallographic and NMR spectroscopic results. Notably, it was confirmed that the two-electron reduction of OBO-fused double[5]helicene is reversible.

SUBMITTER: Zhou Z

PROVIDER: S-EPMC6916263 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Charging OBO-Fused Double [5]Helicene with Electrons.

Zhou Zheng Z Wang Xiao-Ye XY Wei Zheng Z Müllen Klaus K Petrukhina Marina A MA

Angewandte Chemie (International ed. in English) 20190909 42

Chemical reduction of OBO-fused double[5]helicene with Group 1 metals (Na and K) has been investigated for the first time. Two doubly-reduced products have been isolated and structurally characterized by single-crystal X-ray diffraction, revealing a solvent-separated ion triplet (SSIT) with Na<sup>+</sup> ions and a contact-ion pair (CIP) with K<sup>+</sup> ion. As the key structural outcome, the X-ray crystallographic analysis discloses the consequences of adding two electrons to the double hel ...[more]

PMID: 31430019

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Project description:BackgroundOntologies in biomedicine facilitate information integration, data exchange, search and query of biomedical data, and other critical knowledge-intensive tasks. The OBO Foundry is a collaborative effort to establish a set of principles for ontology development with the eventual goal of creating a set of interoperable reference ontologies in the domain of biomedicine. One of the key requirements to achieve this goal is to ensure that ontology developers reuse term definitions that others have already created rather than create their own definitions, thereby making the ontologies orthogonal.MethodsWe used a simple lexical algorithm to analyze the extent to which the set of OBO Foundry candidate ontologies identified from September 2009 to September 2010 conforms to this vision. Specifically, we analyzed (1) the level of explicit term reuse in this set of ontologies, (2) the level of overlap, where two ontologies define similar terms independently, and (3) how the levels of reuse and overlap changed during the course of this year.ResultsWe found that 30% of the ontologies reuse terms from other Foundry candidates and 96% of the candidate ontologies contain terms that overlap with terms from the other ontologies. We found that while term reuse increased among the ontologies between September 2009 and September 2010, the level of overlap among the ontologies remained relatively constant. Additionally, we analyzed the six ontologies announced as OBO Foundry members on March 5, 2010, and identified that the level of overlap was extremely low, but, notably, so was the level of term reuse.ConclusionsWe have created a prototype web application that allows OBO Foundry ontology developers to see which classes from their ontologies overlap with classes from other ontologies in the OBO Foundry (http://obomap.bioontology.org). From our analysis, we conclude that while the OBO Foundry has made significant progress toward orthogonality during the period of this study through increased adoption of explicit term reuse, a large amount of overlap remains among these ontologies. Furthermore, the characteristics of the identified overlap, such as the terms it comprises and its distribution among the ontologies, indicate that the achieving orthogonality will be exceptionally difficult, if not impossible.

Project description:We developed general approach for the analysis of tunneling current and its zero frequency noise for a wide class of systems where electron transport occurs through the intermediate structure with localized electrons. Proposed approach opens the possibility to study electron transport through multi-electron correlated states and allows to reveal the influence of spatial and spin symmetry of the total system on the electron transport. This approach is based on Keldysh diagram technique in pseudo-particle representation taking into account the operator constraint on the number of pseudo-particles, which gives the possibility to exclude non-physical states. It was shown that spatial and spin symmetry of the total system can block some channels for electron transport through the correlated quantum dots. Moreover, it was demonstrated that the stationary tunneling current and zero frequency noise in correlated coupled quantum dots depend on initial state of the system. In the frame of the proposed approach it was also shown that for the parallel coupling of two correlated quantum dots to the reservoirs tunneling current and its zero frequency noise are suppressed if tunneling occurs through the entangled triplet state with zero total spin projection on the z axis or enhanced for the tunneling through the singlet state in comparison with electron transport through the uncorrelated localized single-electron state. Obtained results demonstrate that two-electron entangled states in correlated quantum dots give the possibility to tune the zero frequency noise amplitude by blocking some channels for electron transport that is very promising in the sense of two-electron entangled states application in quantum communication and logic devices. The obtained nonmonotonic behavior of Fano factor as a function of applied bias is the direct manifestation of the possibility to control the noise to signal ration in correlated quantum dots. We also provide detailed calculations of current and noise for both single type of carriers and two different types of carriers in the presence and in the absence of Coulomb interaction in Supplementary materials.

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Charging OBO-Fused Double [5]Helicene with Electrons.

Publications

Charging OBO-Fused Double [5]Helicene with Electrons.

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