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  1. Artikel ; Online: Quantum Chemistry-Machine Learning Approach for Predicting Properties of Lewis Acid-Lewis Base Adducts.

    Huynh, Hieu / Kelly, Thomas J / Vu, Linh / Hoang, Tung / Nguyen, Phuc An / Le, Tu C / Jarvis, Emily A / Phan, Hung

    ACS omega

    2023  Band 8, Heft 21, Seite(n) 19119–19127

    Abstract: Synthetic design allowing predictive control of charge transfer and other optoelectronic properties of Lewis acid adducts remains elusive. This challenge must be addressed through complementary methods combining experimental with computational insights ... ...

    Abstract Synthetic design allowing predictive control of charge transfer and other optoelectronic properties of Lewis acid adducts remains elusive. This challenge must be addressed through complementary methods combining experimental with computational insights from first principles.
    Sprache Englisch
    Erscheinungsdatum 2023-05-19
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c02822
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  2. Artikel: Experimental and computational investigation of a green Knoevenagel condensation catalyzed by zeolitic imidazolate framework-8

    Anh Tran, Vy / Nhu Quynh, Le Thi / Thi Vo, Thu-Thao / Nguyen, Phuc An / Don, Ta Ngoc / Vasseghian, Yasser / Phan, Hung / Lee, Sang-Wha

    Environmental research. 2022 Mar., v. 204

    2022  

    Abstract: ZIF-8 is a highly porous, stable, and abundant surface area material that can be used as an environmentally friendly catalyst for Knoevenagel condensations. The effects of the ratio of the reactants (benzaldehyde (BA):ethyl cyanoacetate (ECA)), reaction ... ...

    Abstract ZIF-8 is a highly porous, stable, and abundant surface area material that can be used as an environmentally friendly catalyst for Knoevenagel condensations. The effects of the ratio of the reactants (benzaldehyde (BA):ethyl cyanoacetate (ECA)), reaction temperature, and catalyst concentration were systematically investigated using a ZIF-8 catalyst and water as the solvent. ZIF-8 (3–5 wt%) showed excellent catalytic performance with an almost complete conversion of BA in less than 6 h with a BA:ECA molar ratio of 1:2 at different temperatures. At 60 °C, the BA conversion rate and product selectivity of the reaction reached their highest values after 4 h with a BA:ECA molar ratio of 1:1. When employing 5.0 wt% ZIF-8, almost complete BA conversion was achieved after 3 h at room temperature. ZIF-8 also demonstrated good recyclability with almost no change in its catalytic activity over five cycles. The proposed reaction mechanism is based on the catalytic activity of the basic N sites on the surface of ZIF-8, and is supported by density functional theory calculations. The present approach provides a promising strategy for the construction of simple and environmentally friendly ZIF-8 catalysts.
    Schlagwörter ambient temperature ; benzaldehyde ; catalysts ; catalytic activity ; condensation reactions ; density functional theory ; reaction mechanisms ; research ; solvents ; surface area
    Sprache Englisch
    Erscheinungsverlauf 2022-03
    Erscheinungsort Elsevier Inc.
    Dokumenttyp Artikel
    ZDB-ID 205699-9
    ISSN 1096-0953 ; 0013-9351
    ISSN (online) 1096-0953
    ISSN 0013-9351
    DOI 10.1016/j.envres.2021.112364
    Datenquelle NAL Katalog (AGRICOLA)

    Volltext online

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  3. Artikel ; Online: Experimental and computational investigation of a green Knoevenagel condensation catalyzed by zeolitic imidazolate framework-8.

    Anh Tran, Vy / Nhu Quynh, Le Thi / Thi Vo, Thu-Thao / Nguyen, Phuc An / Don, Ta Ngoc / Vasseghian, Yasser / Phan, Hung / Lee, Sang-Wha

    Environmental research

    2021  Band 204, Heft Pt D, Seite(n) 112364

    Abstract: ZIF-8 is a highly porous, stable, and abundant surface area material that can be used as an environmentally friendly catalyst for Knoevenagel condensations. The effects of the ratio of the reactants (benzaldehyde (BA):ethyl cyanoacetate (ECA)), reaction ... ...

    Abstract ZIF-8 is a highly porous, stable, and abundant surface area material that can be used as an environmentally friendly catalyst for Knoevenagel condensations. The effects of the ratio of the reactants (benzaldehyde (BA):ethyl cyanoacetate (ECA)), reaction temperature, and catalyst concentration were systematically investigated using a ZIF-8 catalyst and water as the solvent. ZIF-8 (3-5 wt%) showed excellent catalytic performance with an almost complete conversion of BA in less than 6 h with a BA:ECA molar ratio of 1:2 at different temperatures. At 60 °C, the BA conversion rate and product selectivity of the reaction reached their highest values after 4 h with a BA:ECA molar ratio of 1:1. When employing 5.0 wt% ZIF-8, almost complete BA conversion was achieved after 3 h at room temperature. ZIF-8 also demonstrated good recyclability with almost no change in its catalytic activity over five cycles. The proposed reaction mechanism is based on the catalytic activity of the basic N sites on the surface of ZIF-8, and is supported by density functional theory calculations. The present approach provides a promising strategy for the construction of simple and environmentally friendly ZIF-8 catalysts.
    Mesh-Begriff(e) Catalysis ; Porosity ; Zeolites
    Chemische Substanzen Zeolites (1318-02-1)
    Sprache Englisch
    Erscheinungsdatum 2021-11-09
    Erscheinungsland Netherlands
    Dokumenttyp Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 205699-9
    ISSN 1096-0953 ; 0013-9351
    ISSN (online) 1096-0953
    ISSN 0013-9351
    DOI 10.1016/j.envres.2021.112364
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

    Volltext online

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    Verfügbar in ZB MED Köln/Königswinter

    Zs.A 726: Hefte anzeigen Standort:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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