Theoretical studies on the mechanism of the CO2/epoxide copolimerization with bifunctional catalysts based on Co(III) complexes with salen ligands: toward understanding the structure-activity relationship.
2013/11/B/ST4/00851
Keywords
Descriptors
- ST4_15: Chemia teoretyczna i obliczeniowa
- ST4_14: Reakcje chemiczne: mechanizmy, termodynamika, kinetyka i kataliza
- ST4_12: Kataliza
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Uniwersytet Jagielloński, Wydział Chemii
Voivodeship: małopolskie
Principal investigator (from the host institution)
Number of co-investigators in the project: 4
Call
OPUS 6 – announced on 2013-09-16
- Amount awarded
- 456 772 PLN
- Project start date
- 2014-08-01
- Project end date
- 2017-12-31
- Project duration
- 41 months (the same as in the proposal)
- Project status
- Project settled
Equipment purchased [PL]
- Dysk zewnętrzny. Cost: 1 500 PLN
- Komputer osobisty z monitorem. Cost: 6 000 PLN
- Serwer-węzeł dostępowy z macierzą dyskową z możlwiością montażu w szafie typu RACK. Cost: 18 000 PLN
- Switch z możliwością montażu w szafie typu RACK. Cost: 1 000 PLN
- Szafa wolnostojąca typu RACK plus zestaw do montażu komponentów. Cost: 4 000 PLN
- Węzły obliczeniowe z możlwiością montażu w szafie typu RACK. Cost: 48 000 PLN
- Zasilacz awaryjny z możliwością montażu w szafie typu RACK. Cost: 2 000 PLN
Information in the final report
Publication in academic press/journals (3)
-
Exploring the conformational space of cobalt(III)-salen catalyst for CO2/epoxide copolymerization: effect of quaternary ammonium salts on preference of alternative isomers
- Authors:
- Karol Dyduch, Monika Srebro-Hooper, Bun Yeoul Lee, Artur Michalak
- Academic press:
- Journal of Computational Chemistry (year: 2018, volume: 39, pages: 1854-1867), Publisher: Wiley
- Status:
- Published
- DOI:
- 10.1002/jcc.25358 – link to the publication
-
Theoretical Study on Epoxide Ring-opening in CO2/Epoxide Copolymerization Catalyzed by Bifunctional Salen-Type Cobalt(III) Complexes: Influence of Stereoelectronic Factors
- Authors:
- Karol Dyduch, Aleksandra Roznowska, Monika Srebro-Hoope, Bun Yeoul Lee, Artur Michalak
- Academic press:
- Catalysts (year: 2021, volume: 11, pages: 328 (1-26)), Publisher: MDPI
- Status:
- Published
- DOI:
- 10.3390/catal11030328 – link to the publication
-
Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalysts
- Authors:
- Aleksandra Roznowska, Karol Dyduch, Bun Yeoul Lee, Artur Michalak
- Academic press:
- Journal of Molecular Modeling (year: 2020, volume: 26, pages: 113 (1-13)), Publisher: Springer
- Status:
- Published
- DOI:
- 10.1007/s00894-020-04364-x – link to the publication