GLORIA

GEOMAR Library Ocean Research Information Access

X

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Chemistry/Pharmacy  (3)
  • 1
    Online Resource
    Online Resource
    pyMolDyn: Identification, structure, and properties of cavities/vacancies in condensed matter and molecules
    Wiley ; 2017
    In:  Journal of Computational Chemistry Vol. 38, No. 6 ( 2017-03-05), p. 389-394
    Details
    In: Journal of Computational Chemistry, Wiley, Vol. 38, No. 6 ( 2017-03-05), p. 389-394
    Abstract: pyMolDyn is an interactive viewer of atomic systems defined in a unit cell and is particularly useful for crystalline and amorphous materials. It identifies and visualizes cavities (vacancies, voids) in simulation cells corresponding to all seven 3D Bravais lattices, makes no assumptions about cavity shapes, allows for atoms of different size, and locates the cavity centers (the centers of the largest spheres not including an atom center). We define three types of cavity and develop a method based on the split and merge algorithm to calculate all three. The visualization of the cavities uses the marching cubes algorithm. The program allows one to calculate and export pair distribution functions (between atoms and/or cavities), as well as bonding and dihedral angles, cavity volumes and surface areas, and measures of cavity shapes, including asphericity, acylindricity, and relative shape anisotropy. The open source Python program is based on GR framework and GR3 routines and can be used to generate high resolution graphics and videos. © 2016 Wiley Periodicals, Inc.
    Type of Medium: Online Resource
    ISSN: 0192-8651 , 1096-987X
    URL: Issue
    URL: Article
    DOI: 10.1002/jcc.v38.6
    DOI: 10.1002/jcc.24697
    RVK:
    VA 5105
    Language: English
    Publisher: Wiley
    Publication Date: 2017
    detail.hit.zdb_id: 1479181-X
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 2
    Online Resource
    Online Resource
    Activation of a Metal‐Halogen Bond by Halogen Bonding
    Wiley ; 2020
    In:  Angewandte Chemie International Edition Vol. 59, No. 38 ( 2020-09-14), p. 16496-16500
    Details
    In: Angewandte Chemie International Edition, Wiley, Vol. 59, No. 38 ( 2020-09-14), p. 16496-16500
    Abstract: In recent years, the non‐covalent interaction of halogen bonding (XB) has found increasing application in organocatalysis. However, reports of the activation of metal‐ligand bonds by XB have so far been limited to a few reactions with elemental iodine or bromine. Herein, we present the activation of metal‐halogen bonds by two classes of inert halogen bond donors and the use of the resulting activated complexes in homogenous gold catalysis. The only recently explored class of iodolium derivatives were shown to be effective activators in two test reactions and their activity could be modulated by blocking of the Lewis acidic sites. Bis(benzimidazolium)‐based halogen bonding activators provided even more rapid conversion, while the non‐iodinated reference compound showed little activity. The role of halogen bonding in the activation of metal‐halogen bonds was further investigated by NMR experiments and DFT calculations, which support the mode of activation occurring via halogen bonding.
    Type of Medium: Online Resource
    ISSN: 1433-7851 , 1521-3773
    URL: Issue
    URL: Article
    DOI: 10.1002/anie.v59.38
    DOI: 10.1002/anie.202005214
    RVK:
    VA 2100
    Language: English
    Publisher: Wiley
    Publication Date: 2020
    detail.hit.zdb_id: 2011836-3
    detail.hit.zdb_id: 123227-7
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 3
    Online Resource
    Online Resource
    Aktivierung einer Metall‐Halogen‐Bindung durch Halogenbrücken
    Wiley ; 2020
    In:  Angewandte Chemie Vol. 132, No. 38 ( 2020-09-14), p. 16638-16643
    Details
    In: Angewandte Chemie, Wiley, Vol. 132, No. 38 ( 2020-09-14), p. 16638-16643
    Abstract: In den letzten Jahren haben Halogenbrücken (XB) als nichtkovalente Wechselwirkung vermehrt Anwendung in der Organokatalyse gefunden. Jedoch beschränkten sich Berichte über die Aktivierung von Metall‐Ligand‐Bindungen durch XB bisher auf Reaktionen mit elementarem Iod oder Brom. Hier präsentieren wir die Aktivierung von Metall‐Halogen‐Bindungen durch zwei Klassen inerter Halogenbrückendonoren und die Anwendung der resultierenden aktivierten Komplexe in der homogenen Goldkatalyse. Iodolium‐Derivate erwiesen sich als effektive Aktivatoren in zwei Testreaktionen und ihre Aktivität konnte über das Blockieren der Lewis‐sauren Positionen moduliert werden. Bis(benzimidazolium)‐basierte Halogenbrückenaktivatoren lieferten noch schnelleren Umsatz, während die nicht‐iodierte Referenzverbindung nur geringe Aktivität zeigte. Die Rolle von Halogenbrücken in der Aktivierung von Metall‐Halogen‐Bindungen wurde darüber hinaus durch NMR‐Experimente und DFT‐Rechnungen untersucht, die Halogenbrücken als Hauptmodus der Aktivierung bestätigten.
    Type of Medium: Online Resource
    ISSN: 0044-8249 , 1521-3757
    URL: Issue
    URL: Article
    DOI: 10.1002/ange.v132.38
    DOI: 10.1002/ange.202005214
    RVK:
    VA 2100
    RVK:
    VN 5020
    Language: English
    Publisher: Wiley
    Publication Date: 2020
    detail.hit.zdb_id: 505868-5
    detail.hit.zdb_id: 506609-8
    detail.hit.zdb_id: 514305-6
    detail.hit.zdb_id: 505872-7
    detail.hit.zdb_id: 1479266-7
    detail.hit.zdb_id: 505867-3
    detail.hit.zdb_id: 506259-7
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...