Eugeny Alexandrov and Andrey Golov, SCTMS researchers, came back from A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS). During March 20-24, SCTMS researchers worked at integration of instruments for electron density and atomic interaction analysis to the expert system.
The research is conducted jointly with the leading researcher of the Laboratory for X-ray diffraction analysis, INEOS RAS Dr. Aleksandr Korlyukov. Scientific interests of Dr. Korlyukov include research of chemical bonds in crystals, structure-forming interactions, evaluation of chemical and physical characteristics of crystals, search of “structure-properties” correlations, X-ray diffraction analysis and structure of composite and polymer materials. His versatile scientific interests make the cooperation with SCTMS diversified and promising.
During four days, SCTMS researchers studied three clathrate systems of porous MOF. The predicted results are in good agreement with experimental data on adsorption of aromatic molecules. New descriptors, based on evaluation of contribution of certain intermolecular interactions to adsorption energy, will enable to predict adsorption capability of molecules of different structure and its selectivity in microporous materials.
The approach based on electron density analysis will complement geometric-topological model, being developed by Andrey Golov for porous materials, and will increase predictive possibilities of the expert system. Besides, these methods are applicable for prediction of stability and properties of polymorphic forms of organic crystals that is necessary for the development of new forms of medicines.
Upon the joint work completion, SCTMS and INEOS RAS researchers will prepare joint paper on comparative analysis of stereoatomic model of crystal structure and Bader’s theory of atoms in molecules. The research paper will compare position of stagnation points (saddle points of a chemical bond, minimum of electron density in channels and pores) and position of vertices, sides and faces of Voronoi-Dirichlet polyhedra (VDP), as well as integral charge in atomic basin and VDP.