Structural studies of different series of compounds with special physical and
chemical properties (organic metals, compounds with non-linear optical
properties, mesogens, photo- and thermochromes, dyes and pigments, polymer
models, extragents and complexones, bioactive compounds and drugs) in search
for structure-property or structure-biological activity relations.
Service crystallography
- Fast routine structural studies - unambiguous determination of chemical
structural formula, molecular conformation, bond lengths and bond
angles.
High-resolution X-ray diffraction studies
- Accurate determination of the molecular metrics for elucidation of
peculiarities of chemical bonding.
- Studies of the electron density distribution, its topology and the nature
of the chemical bond.
- Thermal motion analysis and molecular dynamics in crystals (from statics
to dynamics).
- The search for correlations between molecular and crystal structure,
chemical properties and reactivity.
Non-traditional techniques
- Low-temperatures structural studies of unstable and low-melting
compounds (including those which are liquids and gases at room
temperature).
- Multitemperature studies (from 90 to 570K) for determination structure -
property relations (phase transitions, etc.).
- Structural studies of crystals at external electric fields and under
laser radiation.
Atom-atom potential and ab-initio calculations
- Molecular mechanics and quantum-chemical calculations of the molecular
conformation and geometry.
- Energetic of molecular packing in crystals (analysis and prediction of
crystal structures).
- Topological analysis of theoretical electron density distribution in
frame of Bader's theory "Atoms in Molecules".
X-ray powder diffraction
- Characterization of the X-Ray diffraction patterns from powder samples of
different compounds including organometallic, fullerenes, non-linear optical
materials, etc.