Intermolecular interactions between fluorophores carrying BF2/BF group and halogenated fluorobenzenes.
|Title of the project||Intermolecular interactions between fluorophores carrying BF2/BF group and halogenated fluorobenzenes.|
|Primary and secondary scientific disciplines||Intermolecular interactions, molecular nonlinear optical properties, computational quantum chemistry, physical chemistry, spectroscopy.|
|Description of the project||The major scientific hypothesis is that interplay of intermolecular interaction types (exchange, electrostatic, dispersion, induction) will undergo significant changes on passing from gas phase to condensed phases. Thanks to symmetry-adapted perturbation theory one can pinpoint the changes in intermolecular interaction components and analyze the diversity due to structural fluctuations (XB length, etc.).
There is a minor hypothesis that electronic spectra will be affected due to XB (there are some preliminary results of measurements for dyes in halogenated fluorobenzenes solutions). It is an open question if one can reliably explain the spectral shifts and link them to XB. However, it is planned to use other types of spectroscopies (IR/Raman, NMR) to confirm and characterize halogen bonds in condensed phases.
Characteristics and main objectives of the research project:
a) Computational studies of intermolecular interactions for model gas-phase complexes composed of fluorescent dyes presenting BF2/BF group(s) and halogenated fluorobenzenes
b) Computational studies of intermolecular interactions for fluorescent dyes presenting BF2/BF group(s) and halogenated fluorobenzenes solutions.
c) Computational studies of intermolecular interactions for fluorescent dyes presenting BF2/BF group(s) and halogenated fluorobenzenes in cocrystals.
d) Computational studies of spectroscopic signatures obtained using experimental techniques in condensed phases (UV/Vis absorption / emission, IR/Raman, NMR).
The project is conducted in cooperation with: IQCC, University of Girona
Principal supervisor: Dr hab. Borys Ośmiałowski.