Robust S•••I+•••S Halogen-Bonded Supramolecular Assemblies (research costs) (SIS_XB)

Main funder

Funder's project number: 335600

Funds granted by main funder (€)

  • 160 000,00

Funding program

Project timetable

Project start date: 01/01/2021

Project end date: 31/12/2022


Weak non-covalent interactions, viz. supramolecular interactions, have a very important and growing role in most areas of
contemporary chemistry. Halogen bonding is a recently established supramolecular interaction, which has similar properties and
strength as hydrogen bonding and due to that has gained a lot of research interest during last few years. The lack of solution state and
fundamental studies on halogen bonding to be utilized for the construction of complex molecular systems are the key interests in this
project. Especially, studies with cationic halogen bonding donors are rare. Also, sulphur atom as a halogen bonding acceptor is not
comprehensively studied. In this project the aim is to utilize cationic iodonium ion (I+) as halogen bonding donor and to obtain and
investigate complexes of it with sulphur containing thione and thioamide based acceptors. A few previous studies found from the
literature have shown that robust and symmetric one donor two acceptor complexes were formed showing short distance S•••I+•••S
halogen bonding interactions of high linearity and strength. Complexes with two different acceptors or with multiple S•••I+•••S
interactions have not been previously reported and they are the most essential and novel parts of the project to be explored. With
multiple S•••I+•••S interactions of multivalent halogen bonding acceptors it is possible to obtain capsular complexes, which are
expected to encapsulate a variety of guest molecules. This and asymmetry of the complexes may show high importance in
pharmaceutical and bio-mimicking systems. The potential applications of capsular complexes are related to crystal engineering,
chemical sensing, organocatalysis, transport or storage.
The most accurate structural results reported about halogen bonding have been obtained in solid state with single crystal X-ray
diffraction. In the project the X-ray diffraction will be utilized as a main analytical tool, but high research interest is also put in solution
state methods. The modern high-resolution NMR methods will be utilized to obtain novel information about complexation behaviour,
stability and bond symmetry of complexes in solution. Also, effects of substituents and solvent polarity to complexes, as well as, the
competition of XB and HB will be explored. The observations in solution state will be compared to computational, crystallographic and
other analytical data.

Principal Investigator

Primary responsible unit

Last updated on 2021-17-03 at 12:09