Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Understanding disulfides reactivity - mechanochemical perspective

2014/13/B/ST4/05009

Keywords:

molecular dynamics external forces disulfides. condensed matter Density Functional Theory

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Wrocławski, Wydział Chemii

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Przemysław Dopieralski 

Number of co-investigators in the project: 3

Call: OPUS 7 - announced on 2014-03-17

Amount awarded: 443 340 PLN

Project start date (Y-m-d): 2015-03-10

Project end date (Y-m-d): 2018-03-09

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. macierz dyskowa plus dyski dedykowane do pracy 24/7 (20 000 PLN)
  2. stacje robocze (laptopy) dla użytkowników (współpracowników) (18 000 PLN)
  3. Wydajny komputer stacjonaryny do analizy trajektorii.

Information in the final report

  • Publication in academic press/journals (3)
  • Book publications / chapters in book publications (1)
  1. Force-Induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution
    Authors:
    P. Dopieralski, J. Ribas–Arino, P. Anjukandi, M. Krupicka, D. Marx
    Academic press:
    Angew. Chem. Int. Ed. (rok: 2016, tom: 55, strony: 1304-1308), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/anie.201508005 - link to the publication
  2. Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution.
    Authors:
    P. Dopieralski, J. Ribas–Arino, P. Anjukandi, M. Krupicka, D. Marx
    Academic press:
    Nature Chemistry (rok: 2017, tom: 9, strony: 164-170), Wydawca: NATURE PUBLISHING GROUP
    Status:
    Published
    DOI:
    10.1038/nchem.2632 - link to the publication
  3. "Unclicking the Click: Metal-Assisted Mechanochemical Cycloreversion of Triazoles is Possible"
    Authors:
    M. Krupicka, P. Dopieralski, D. Marx
    Academic press:
    Angew. Chem. Int. Ed. (rok: 2017, tom: 56, strony: 7745-7749), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/anie.201612507 - link to the publication
  1. Computational mechanochemistry.
    Authors:
    P. Dopieralski, Z. Latajka
    Book:
    Practical aspects of computational chemistry IV (rok: 2016, tom: 1, strony: 233-243), Wydawca: Springer US
    Status:
    Published
    DOI:
    link to the publication

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