From Molecules to Molecular Materials and Biological System Study
H. Ratajczak1, M. Drozd2
1
Faculty of Chemistry University of Wroclaw, Poland, h.ratajczak@gmail.com
2 Institute of Low Temperature and Structure Research, Polish Academy of Sciences,
Okólna 2, 50-422 Wrocław, Poland, m.drozd@int.pan.wroc.pl
The functional materials based on multicomponent crystals have become the focus of
interest due to their optical and electronic[1] applications. These materials has mainly
formed modular structure using hydrogen bonding network.
The hydrogen bonds, which ware investigated by X-ray and vibrational
spectroscopy, play important rule in design of mentioned above materials.
The polarized specular reflection infrared spectra of investigated single crystal
were measured at room temperature. The spectra are discussed with the framework of
literature X-ray structure (especially hydrogen bond network was analyzed). With the
end in view the theoretical calculations in oriented gas model approximation were
made. Relationship between intensities of active bands in each polarized spectra and
crystallographic structure was confirmed.
Additionally the theoretical DFT studies of vibrational and chemical properties
were performed. The clear-cut assignment of observed bands was made on the basis of
PED analysis. The theoretical equilibrium structure, energies and shapes of HOMO and
LUMO molecular orbitals are presented, also.
Fig. 1 Structure of investigated molecule
Acknowledgment
The Authors thank to Head of Institute of Low Temperature and Structure Research PAN for nice
atmosphere at work.
References
[1] C. N. R. Rao, P. C. Dwivedi, H. Ratajczak and W. J. Orville-Thomas, J. Chem. Soc., Faraday Trans.
2, 1975,71, 955-966.