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Theoretical design and prediction of phosphorescent emissive materials based on halogen bonding interactions and experimental verification of their properties.

2020/37/B/ST5/02638

Keywords:

halogen bonding crystal structure prediction computational design phosphorescence

Descriptors:

  • ST5_2: Solid-state materials
  • ST4_4: Theoretical and computational chemistry
  • ST4_13: Solid-state chemistry, surface physicochemistry

Panel:

ST5 - Materials: materials synthesis, structure-properties relations, advanced and functional materials with designed properties, (macro)molecular architecture, material engineering

Host institution :

Uniwersytet Warszawski, Wydział Chemii

woj.

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Mihails Arhangelskis 

Number of co-investigators in the project: 3

Call: OPUS 19 - announced on 2020-03-16

Amount awarded: 1 465 200 PLN

Project start date (Y-m-d): 2021-01-15

Project end date (Y-m-d): 2025-08-14

Project duration:: 55 months (the same as in the proposal)

Project status: Pending project

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Information in the final report

  • Publication in academic press/journals (17)
  1. Halogen bonding with carbon: directional assembly of non-derivatised aromatic carbon systems into robust supramolecular ladder architectures
    Authors:
    Jogirdas Vainauskas, Tristan H. Borchers, Mihails Arhangelskis, Laura J. McCormick McPherson, Toni S. Spilfogel, Ehsan Hamzehpoor, Filip Topić, Simon J. Coles, Dmytro F. Perepichka, Christopher J. Barrett, Tomislav Friščić
    Academic press:
    Chemical Science (rok: 2023, tom: 14, strony: 13031-13041), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3SC04191C - link to the publication
  2. Perhalogenated Anilines as Bifunctional Donors of Hydrogen and Halogen Bonds in Cocrystals with Ditopic Nitrogen-Containing Acceptors
    Authors:
    Nea Baus Topić, Sibananda G. Dash, Edi Topić, Mihails Arhangelskis, Dominik Cinčić
    Academic press:
    Crystal Growth & Design (rok: 2024, tom: 24, strony: 5078-5088), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.cgd.4c00315 - link to the publication
  3. Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring
    Authors:
    Patrick A. Julien, Mihails Arhangelskis, Luzia S. Germann, Martin Etter, Robert E. Dinnebier, Andrew J. Morris, Tomislav Friščić
    Academic press:
    Chemical Science (rok: 2023, tom: 14, strony: 12121-12132), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3SC04082H - link to the publication
  4. Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring
    Authors:
    Patrick A. Julien, Mihails Arhangelskis, Luzia S. Germann, Martin Etter, Robert E. Dinnebier, Andrew J. Morris, Tomislav Friščić
    Academic press:
    Chemical Science (rok: 2023, tom: 14, strony: 12121-12132), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3SC04082H - link to the publication
  5. Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions
    Authors:
    Lavanya Kumar, Katarina Leko, Vinko Nemec,Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis
    Academic press:
    Chemical Science (rok: 2023, tom: N/A, strony: N/A), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2SC06770F - link to the publication
  6. Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies
    Authors:
    Lavanya Kumar ,Sibananda Gourisankar Dash ,Katarina Leko ,Damian Trzybiński ,Nikola Bregović ,Dominik Cinčić ,Mihails Arhangelskis
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 28576-28580), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3CP04358D - link to the publication
  7. Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies
    Authors:
    Lavanya Kumar ,Sibananda Gourisankar Dash ,Katarina Leko ,Damian Trzybiński ,Nikola Bregović ,Dominik Cinčić ,Mihails Arhangelskis
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 28576-28580), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3CP04358D - link to the publication
  8. Polymorph II of hydroxyurea 150 years after its first synthesis
    Authors:
    Sunil K. Rai, Srinu Tothadi, Mihails Arhangelskis, Rajesh G. Gonnade, Ashwini K. Nangia
    Academic press:
    CrystEngComm (rok: 2023, tom: 25, strony: 2712-2716), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3CE00163F - link to the publication
  9. Three-in-One: Dye-Volatile Cocrystals Exhibiting Intensity-Dependent Photochromic, Photomechanical, and Photocarving Response
    Authors:
    Tristan H. Borchers, Filip Topić, Mihails Arhangelskis, Jogirdas Vainauskas, Hatem M. Titi, Oleksandr S. Bushuyev, Christopher J. Barrett, Tomislav Friščić
    Academic press:
    Journal of the American Chemical Society (rok: 2023, tom: 145, strony: 24636 - 24647), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/jacs.3c07060 - link to the publication
  10. Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions
    Authors:
    Lavanya Kumar, Katarina Leko, Vinko Nemec,Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis
    Academic press:
    Chemical Science (rok: 2023, tom: N/A, strony: N/A), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2SC06770F - link to the publication
  11. Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions
    Authors:
    Lavanya Kumar, Katarina Leko, Vinko Nemec,Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis
    Academic press:
    Chemical Science (rok: 2023, tom: N/A, strony: N/A), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2SC06770F - link to the publication
  12. Three-in-One: Dye-Volatile Cocrystals Exhibiting Intensity-Dependent Photochromic, Photomechanical, and Photocarving Response
    Authors:
    Tristan H. Borchers, Filip Topić, Mihails Arhangelskis, Jogirdas Vainauskas, Hatem M. Titi, Oleksandr S. Bushuyev, Christopher J. Barrett, Tomislav Friščić
    Academic press:
    Journal of the American Chemical Society (rok: 2023, tom: 145, strony: 24636 - 24647), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/jacs.3c07060 - link to the publication
  13. Competitive Mechanochemical Solvate Formation of Theophylline in the Presence of Miscible Liquid Mixtures
    Authors:
    Ilenia D'Abbrunzo; Martina Spadaro; Mihails Arhangelskis ; Guglielmo Zingone; Dritan Hasa; Beatrice Perissutti
    Academic press:
    Crystal Growth & Design (rok: 2023, tom: 23, strony: 8094-8102), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.cgd.3c00834 - link to the publication
  14. Terahertz-Raman spectroscopy for in situ benchtop monitoring of changes to extended, supramolecular structure in milling mechanochemistry
    Authors:
    Tristan H. Borchers, Filip Topić, Mihails Arhangelskis, Michael Ferguson, Cameron B. Lennox, Patrick A. Julien, Tomislav Friščić
    Academic press:
    Chem (rok: 2025, tom: 11, strony: 102319), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.chempr.2024.09.018 - link to the publication
  15. Halogen bonding with carbon: directional assembly of non-derivatised aromatic carbon systems into robust supramolecular ladder architectures
    Authors:
    Jogirdas Vainauskas, Tristan H. Borchers, Mihails Arhangelskis, Laura J. McCormick McPherson, Toni S. Spilfogel, Ehsan Hamzehpoor, Filip Topić, Simon J. Coles, Dmytro F. Perepichka, Christopher J. Barrett, Tomislav Friščić
    Academic press:
    Chemical Science (rok: 2023, tom: 14, strony: 13031-13041), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3SC04191C - link to the publication
  16. Polymorph II of hydroxyurea 150 years after its first synthesis
    Authors:
    Sunil K. Rai, Srinu Tothadi, Mihails Arhangelskis, Rajesh G. Gonnade, Ashwini K. Nangia
    Academic press:
    CrystEngComm (rok: 2023, tom: 25, strony: 2712-2716), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3CE00163F - link to the publication
  17. Competitive Mechanochemical Solvate Formation of Theophylline in the Presence of Miscible Liquid Mixtures
    Authors:
    Ilenia D'Abbrunzo; Martina Spadaro; Mihails Arhangelskis ; Guglielmo Zingone; Dritan Hasa; Beatrice Perissutti
    Academic press:
    Crystal Growth & Design (rok: 2023, tom: 23, strony: 8094-8102), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.cgd.3c00834 - link to the publication

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