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Design of functional materials based on halogen bonding


   Faculty of Chemistry

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  Dr Mihails Arhangelskis  No more applications being accepted  Funded PhD Project (Students Worldwide)

Warsaw Poland Computational Chemistry Structural Chemistry

About the Project

In the Arhangelskis group we develop methods for the computational design of crystalline materials with the aim of improving the speed and reducing the costs of materials development, while also driving our understanding of structure-property relationships. We combine state of the art periodic DFT calculations with crystal structure prediction (CSP) methods to achieve these tasks for a variety of organic and metal-organic materials.

 

The current project is aimed at developing accurate computational methods for the design of halogen-bonded molecular materials. Halogen bonding, as an attractive supramolecular interaction between an electrophilic region (σ-hole) of a halogen atom donor and a nucleophilic atom or functional group of the acceptor molecule is an emerging tool in the supramolecular synthesis of multicomponent crystals utilizing heavy elements. An exciting effect of the presence of heavy halogen atoms in the crystal structures of halogen-bonded cocrystals is their ability to induce phosphorescent emission in the chromophore molecules which would otherwise display fluorescence.

 

Our aim is to introduce computational design of functional materials utilizing XB interactions. This will not only dramatically improve the design efficiency, but also take our understanding of structure-property relationships controlling the behavior of halogen-bonded crystalline solids to a new level. The project will combine advanced computational modelling (periodic and molecular DFT calculations) with experimental crystallographic studies, solid-state mechanochemical synthesis and optical characterization.

 

The successful candidate will work in a multidisciplinary team, and will gain state of the art training in experimental synthesis and characterization of halogen-bonded materials, collection and interpretation of X-ray diffraction data including high resolution experimental charge density analysis. In terms of theoretical calculations, the candidate will learn about periodic DFT modelling of crystalline materials for predicting their thermodynamic stability, calculating intermolecular interaction energies, as well as modelling optical and luminescent properties. The wide range of techniques covered in this project provides an excellent preparation for future career in crystal engineering and materials design, either in academia or in industry.

 

The research activities will proceed in close collaboration with our international colleagues: Dr. Andrew Morris (University of Birmingham), Prof. Tomislav Friščić (McGill University) and Dr. Dominik Cinčić (University of Zagreb).

 

To enquire about the project please email [Email Address Removed]. For further information about the Arhangelskis group please visit the group website www.arhangelskis.org

Necessary qualifications: 

  • MSc degree in chemistry, materials science or related fields.
  • Experience with crystallization techniques and (optionally) mechanochemistry.
  • Experience with quantum chemical calculations.
  • Good command of spoken and written English

 

Additional skills which would be advantageous:

  • Ability to measure and process X-ray diffraction data
  • Experience with periodic DFT calculations
  • Experience with various solid-state characterization techniques, e. g. solid-state NMR, UV/Vis and fluorescence measurements, thermal analysis

We offer a temporary 36 month contract with the University of Warsaw, starting from October 2021. The successful candidate will receive a stipend of 5000 PLN/month (3716.16 PLN/month after social security deductions) for the whole duration of the project.

 

There is also a possibility to receive additional stipend from the University of Warsaw Doctoral School of Exact and Natural Sciences. For this the successful candidate will be encouraged to apply via the Doctoral school, where the application deadline will be 28/06/2020. The amount of this additional stipend is 2371.70 PLN/month during 1st and 2nd year of PhD studies, increasing to 3653.70 PLN/month in the subsequent years.

 

Required documents:

  • Cover letter highlighting previous research experience and explaining the suitability of the candidate for the advertised position.
  • CV.
  • Scan of the Masters’ degree certificate (if already available).
  • Contact details of two referees.
  • Signed consent for the processing of personal data by the University of Warsaw.

Please email all the documents no later than 10/05/2021 to [Email Address Removed] with a subject “PhD application”. Applications submitted after the deadline will not be considered. Selected candidates will be informed about the date of the interview by e-mail no later than 25/05/2021. Interviews will be conducted remotely.


References

(1) Arhangelskis, M.; Jochym, D. B.; Bernasconi, L.; Friščić, T.; Morris, A. J.; Jones, W. Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals. J. Phys. Chem. A 2018, 122, 7514–7521.
(2) Lisac, K.; Topić, F.; Arhangelskis, M.; Cepić, S.; Julien, P. A.; Nickels, C. W.; Morris, A. J.; Friščić, T.; Cinčić, D. Halogen-Bonded Cocrystallization with Phosphorus, Arsenic and Antimony Acceptors. Nat. Commun. 2019, 10, 61.
(3) Topić, F.; Lisac, K.; Arhangelskis, M.; Rissanen, K.; Cinčić, D.; Friščić, T. Cocrystal Trimorphism as a Consequence of the Orthogonality of Halogen- and Hydrogen-Bonds Synthons. Chem. Commun. 2019, 55, 14066–14069.
(4) Arhangelskis, M.; Topić, F.; Hindle, P.; Tran, R.; Morris, A. J.; Cinčić, D.; Friščić, T. Mechanochemical Reactions of Cocrystals: Comparing Theory with Experiment in the Making and Breaking of Halogen Bonds in the Solid State. Chem. Commun. 2020, 56, 8293–8296.
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