A. P. Shevchenko

Bio: A. P. Shevchenko is an academic researcher from Samara State Technical University. The author has contributed to research in topics: Polyhedron & Intermolecular force. The author has an hindex of 12, co-authored 27 publications receiving 3119 citations. Previous affiliations of A. P. Shevchenko include Samara State University & Samara National Research University.

Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

Abstract: Basic concepts of computer topological analysis of crystal structures realized in the current version of the program package ToposPro are considered. Applications of the ToposPro methods to various classes of chemical compounds—coordination polymers, molecular crystals, supramolecular ensembles, inorganic ionic compounds, intermetallics, fast-ion conductors, microporous materials—are illustrated by many examples. It is shown that chemically and crystallographically different structures can be automatically treated in a similar way with the ToposPro approaches.

TOPOS3.2: a new version of the program package for multipurpose crystal-chemical analysis

Abstract: The principal features of the package are as follows. (i) Management of crystal structure information with DBMS (database management system) which has gateways to the CSD and ICSD databases. (ii) Comprehensive analysis of geometrical and topological properties of crystal structures (employing the programs Dirichlet, AutoCN, ADS, DiAn, IsoCryst and IsoTest). (iii) Special facilities for statistical analysis of large sets of crystal structures (the program StatPack). In addition to the programs contained in the previous version (Blatov et al., 1999), version 3.2 includes the following two programs. (a) IsoTest, which provides an automatic search for the topological similarity (isotypism) in large groups of stoichiometrically and structurally different compounds, on three levels: the whole topological and geometrical similarity (crystal-chemical isotypism; Lima-deFaria et al., 1990); only the whole or partial topological similarity of crystal structures (topological isotypism; Blatov, 2000); topological similarity of separate atomic subnets and packings. (b) HSite, which searches for hydrogen positions in crystal structures of organic, organometallic and inorganic compounds. Besides traditional methods of geometrical and statistical analysis, and graphical representation of crystal structures (the programs DiAn, IsoCryst and StatPack), there are two novel concepts used in TOPOS algorithms: the concept of an atomic domain represented as a Voronoi±Dirichlet polyhedron (the program Dirichlet; Blatov et al., 1995) and the concept of a periodic net described as a contracted graph (the programs ADS, AutoCN and IsoTest; Blatov, 2000). The program IsoTest automatically enumerates all variants of topological representation of crystal structures and ®nds similar ones through a given list of compounds by comparing coordination sequences (Brunner & Laves, 1971) of corresponding atomic subnets (Blatov, 2000). The program HSite uses characteristics of Voronoi±Dirichlet polyhedra to predict the optimal positions of hydrogen atoms and orientation of atomic groups.

Crystal space analysis by means of Voronoi–Dirichlet polyhedra

Abstract: The method of analysis of crystal space topology by means of Voronoi-Dirichlet tessellation is described. The possibilities of using Voronoi-Dirichlet polyhedra in the investigation of local and global geometrical/topological properties of the crystal lattice in structures of simple and complex substances are discussed. Examples of the application of the proposed method in crystal-chemical analysis are given.

Topological Databases: Why Do We Need Them for Design of Coordination Polymers?

Abstract: We describe a set of databases that bear information on geometrical and topological properties of 1 281 254 metal coordination centers and 204 828 ligands in 593 879 crystal structures of coordination compounds from the Cambridge Structural Database. These databases contain a number of structural descriptors, which are calculated according to rigorous algorithms and can be used to derive correlations of “chemical composition – structure – property” in an automated mode then forming a knowledge database. Many examples of such correlations and possible applications of the databases for investigation and design of coordination compounds are considered.

Analysis of voids in crystal structures: the methods of 'dual' crystal chemistry.

Abstract: The theoretical basics of the analysis of voids in crystal structures by means of Voronoi-Dirichlet polyhedra (VDP) and of the graph theory are stated. Topological relations are considered between VDPs and atomic domains in a crystal field. These relations allow the separation of two non-intersecting topological subspaces in a crystal structure, whose connectednesses are defined by two finite 'reduced' graphs. The first, 'direct', subspace includes the atoms (VDP centres) and the network of interatomic bonds (VDP faces), the second, 'dual', one comprises the void centres (VDP vertices) and the system of channels (VDP edges) between them. Computer methods of geometrical-topological analysis of the 'dual' subspace are developed and implemented within the program package TOPOS. They are designed for automatically restoring the system of channels, visualizing and sizing voids and void conglomerates, dimensional analysis of continuous void systems, and comparative topological analysis of 'dual' subspaces for various substances. The methods of analysis of 'dual' and 'direct' subspaces are noted to differ from each other only in some details that allows the term 'dual' crystal chemistry to be introduced. The efficiency of the methods is shown with the analysis of compounds of different chemical nature: simple substances, ionic structures, superionic conductors, zeolites, clathrates, organic supramolecular complexes.

The Halogen Bond

Abstract: The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another, or the same, molecular entity. In this fairly extensive review, after a brief history of the interaction, we will provide the reader with a snapshot of where the research on the halogen bond is now, and, perhaps, where it is going. The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.

The cucurbit[n]uril family

Abstract: In 1981, the macrocyclic methylene-bridged glycoluril hexamer (CB[6]) was dubbed "cucurbituril" by Mock and co-workers because of its resemblance to the most prominent member of the cucurbitaceae family of plants--the pumpkin. In the intervening years, the fundamental binding properties of CB[6]-high affinity, highly selective, and constrictive binding interactions--have been delineated by the pioneering work of the research groups of Mock, Kim, and Buschmann, and has led to their applications in waste-water remediation, as artificial enzymes, and as molecular switches. More recently, the cucurbit[n]uril family has grown to include homologues (CB[5]-CB[10]), derivatives, congeners, and analogues whose sizes span and exceed the range available with the alpha-, beta-, and gamma-cyclodextrins. Their shapes, solubility, and chemical functionality may now be tailored by synthetic chemistry to play a central role in molecular recognition, self-assembly, and nanotechnology. This Review focuses on the synthesis, recognition properties, and applications of these unique macrocycles.

Broad family of carbon nanoallotropes: classification, chemistry, and applications of fullerenes, carbon dots, nanotubes, graphene, nanodiamonds, and combined superstructures.

Abstract: and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures Vasilios Georgakilas,† Jason A. Perman,‡ Jiri Tucek,‡ and Radek Zboril*,‡ †Material Science Department, University of Patras, 26504 Rio Patras, Greece ‡Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University in Olomouc, 17 listopadu 1192/12, 771 46 Olomouc, Czech Republic