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  1. Article ; Online: Determining the Factors accounting for Reaction Selectivity A Relative Energy Gradient - Interacting Quantum Atoms and Natural Bonding Orbitals Study.

    Cador, Aël / Morell, Christophe / Tognetti, Vincent / Joubert, Laurent / Popelier, Paul L A

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2024  , Page(s) e202400163

    Abstract: Identifying the main physicochemical properties accounting for the course of a reaction is of utmost importance to rationalize chemical syntheses. To this aim, the relative energy gradient (REG) method is an appealing approach because it is an unbiased ... ...

    Abstract Identifying the main physicochemical properties accounting for the course of a reaction is of utmost importance to rationalize chemical syntheses. To this aim, the relative energy gradient (REG) method is an appealing approach because it is an unbiased and automatic process to extract the most relevant pieces of energy information. Initially formulated within the interacting quantum atoms (IQA) framework for a single reaction, here we extend the REG method to natural bond orbitals (NBO) analysis and to the case of two competitive processes. This development enables the determination of the driving forces of any chemical selectivity. We illustrate the extended REG method on the case study of ring opening in cyclobutenes, which is an important instance of the so-called torquoselectivity.
    Language English
    Publishing date 2024-05-15
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2025223-7
    ISSN 1439-7641 ; 1439-4235
    ISSN (online) 1439-7641
    ISSN 1439-4235
    DOI 10.1002/cphc.202400163
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Aza-Michael Addition in Explicit Solvent: A Relative Energy Gradient-Interacting Quantum Atoms Study.

    Cador, Aël / Tognetti, Vincent / Joubert, Laurent / Popelier, Paul L A

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2023  Volume 24, Issue 24, Page(s) e202300529

    Abstract: Aza-Michael additions are key reactions in organic synthesis. We investigate, from a theoretical and computational point of view, several examples ranging from weak to strong electrophiles in dimethylsulfoxide treated as explicit solvent. We use the REG- ... ...

    Abstract Aza-Michael additions are key reactions in organic synthesis. We investigate, from a theoretical and computational point of view, several examples ranging from weak to strong electrophiles in dimethylsulfoxide treated as explicit solvent. We use the REG-IQA method, which is a quantum topological energy decomposition (Interacting Quantum Atoms, IQA) coupled to a chemical-interpretation calculator (Relative Energy Gradient, REG). We focus on the rate-limiting addition step in order to unravel the different events taking place in this step, and understand the influence of solvent on the reaction, with an eye on predicting the Mayr electrophilicity. For the first time, a link is established between an REG-IQA analysis and experimental values.
    Language English
    Publishing date 2023-11-17
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2025223-7
    ISSN 1439-7641 ; 1439-4235
    ISSN (online) 1439-7641
    ISSN 1439-4235
    DOI 10.1002/cphc.202300529
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Chiral oxazolidines acting as transient hydroxyalkyl-functionalized N-heterocyclic carbenes: an efficient route to air stable copper and gold complexes for asymmetric catalysis.

    Pichon-Barré, Delphine / Zhang, Ziyun / Cador, Aël / Vives, Thomas / Roisnel, Thierry / Baslé, Olivier / Jarrige, Lucie / Cavallo, Luigi / Falivene, Laura / Mauduit, Marc

    Chemical science

    2022  Volume 13, Issue 30, Page(s) 8773–8780

    Abstract: Optically pure oxazolidines were synthesized in nearly quantitative yields from chiral hydroxyalkyl-functionalized imidazolinium salts. Acting as transient chiral diamino N-heterocyclic carbenes (NHCs), these oxazolidines allowed the efficient formation ... ...

    Abstract Optically pure oxazolidines were synthesized in nearly quantitative yields from chiral hydroxyalkyl-functionalized imidazolinium salts. Acting as transient chiral diamino N-heterocyclic carbenes (NHCs), these oxazolidines allowed the efficient formation of well-defined copper(i) and gold(i) hydroxyalkyl-NHC complexes, which could be isolated, for the first time, as air stable complexes after silica gel chromatography. Interestingly, X-ray analysis of gold complexes revealed that the hydroxyl-function is not chelated to the metal. Computational studies suggested that both cyclisation to produce oxazolidine and O-H bond elimination to form the transient carbene (prior to coordination) occur through a concerted mechanism. The novel chiral copper-catalysts, as well as oxazolidines alone (copper free), demonstrated excellent performances in asymmetric conjugate addition and allylic alkylation with high regio- and enantio-selectivities (up to 99% ee).
    Language English
    Publishing date 2022-07-11
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/d2sc02908a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Amphiprotism-Coupled Near-Infrared Emission in Extended Pyrazinacenes Containing Seven Linearly Fused Pyrazine Units

    Richards, Gary J / Cador, Aël / Yamada, Shinji / Middleton, Anna / Webre, Whitney A / Labuta, Jan / Karr, Paul A / Ariga, Katsuhiko / D’Souza, Francis / Kahlal, Samia / Halet, Jean-François / Hill, Jonathan P

    Journal of the American Chemical Society. 2019 Nov. 18, v. 141, no. 50

    2019  

    Abstract: Peripherally substituted tetradecaazaheptacene (N₁₄Hp) compounds, exhibiting amphiprotism-coupled emission, have been synthesized. X-ray crystallography reveals a planar acene-like chromophore, and electronic absorption and emission occur in the near- ... ...

    Abstract Peripherally substituted tetradecaazaheptacene (N₁₄Hp) compounds, exhibiting amphiprotism-coupled emission, have been synthesized. X-ray crystallography reveals a planar acene-like chromophore, and electronic absorption and emission occur in the near-infrared biological transparency window (650–900 nm). The compounds exhibit long-wavelength emission with photoluminescence quantum yields ΦPL up to ∼0.61 at 686 nm, with the monodeprotonated state ΦPL ≈ 0.58 at 712 nm. This unprecedented highly nitrogenous chromophore illustrates the stability and utility of the pyrazinacenes for different applications based on their photophysical properties and chemical structures.
    Keywords X-ray diffraction ; chemical structure ; photoluminescence ; pyrazines
    Language English
    Dates of publication 2019-1118
    Size p. 19570-19574.
    Publishing place American Chemical Society
    Document type Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.9b10952
    Database NAL-Catalogue (AGRICOLA)

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  5. Article ; Online: Amphiprotism-Coupled Near-Infrared Emission in Extended Pyrazinacenes Containing Seven Linearly Fused Pyrazine Units.

    Richards, Gary J / Cador, Aël / Yamada, Shinji / Middleton, Anna / Webre, Whitney A / Labuta, Jan / Karr, Paul A / Ariga, Katsuhiko / D'Souza, Francis / Kahlal, Samia / Halet, Jean-François / Hill, Jonathan P

    Journal of the American Chemical Society

    2019  Volume 141, Issue 50, Page(s) 19570–19574

    Abstract: Peripherally substituted tetradecaazaheptacene ( ... ...

    Abstract Peripherally substituted tetradecaazaheptacene (N
    Language English
    Publishing date 2019-11-20
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.9b10952
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Kategorien

    In stock of ZB MED Bonn / Germany

    Z 4' 55/32: Show issues
    Z 7.3: Show issues

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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