Andrey Maleev - Academia.edu (original) (raw)
Papers by Andrey Maleev
![Research paper thumbnail of Formation of the bis(1,1?-bicyclo[1.1.1]pentane) system in the radical reactions of [1.1.1]-propellane](https://attachments.academia-assets.com/51726742/thumbnails/1.jpg)
](Bulletin of the Academy of Sciences of the USSR Division of Chemical Science, 1988
Crystallography Reports, 2013
Crystallography Reports, 2006
Within the method of discrete modeling of packings, an algorithm of generation of possible struct... more Within the method of discrete modeling of packings, an algorithm of generation of possible structures of molecular crystals with two molecules of known shape in the primitive unit cell, related by a twofold (screw or rotary) axis or a plane of mirror or glide reflection symmetry, is proposed. The algorithm is based on the approximation of molecules by polycubes (geometric figures composed of identical cubes) and calculation of all possible periodic packings of these polycubes with a specified packing factor. On the basis of this algorithm, a software package for personal computers is developed. Examples of approval of this package for several crystal structures, identified previously by X-ray diffraction analysis, are reported.
Crystallography Reports, 2002
Crystallography Reports, 2001
Structural Chemistry, 2014
ABSTRACT Crystal structure of benzene-acetylene co-crystal was analysed based on calculated energ... more ABSTRACT Crystal structure of benzene-acetylene co-crystal was analysed based on calculated energies of intermolecular interactions between basic molecules located in asymmetric part of unit cell and their neighbours belonging to their first coordination sphere. It is demonstrated that the basic structural motif of the crystal is represented by infinite chains formed by the hydrogen-bonded benzene and acetylene molecules. Energy of interaction of the basic pair of molecules to neighbours within the chain is 2.2 times higher than the energy of interactions with molecules of any neighbouring chain. This ratio almost does not depend on method of calculation of interaction energy. Also, results of calculations were compared with analysis of topology of electron density distribution in crystal. The possibility to find the basic structural motif of the crystal based on properties of intermolecular bond critical points is demonstrated.
Crystal Growth & Design, 2012
The low melting compounds 3-fluoropyridine, 3,5-difluoropyridine, 2,3,5-trifluoropyridine, and 2,... more The low melting compounds 3-fluoropyridine, 3,5-difluoropyridine, 2,3,5-trifluoropyridine, and 2,3,5,6-tetrafluoropyridine were crystallized in situ on the diffractometer and analyzed by X-ray diffraction. The comparison with pentafluoropyridine shows a consecutive dependence of the arrangement of pyridine molecules with the increasing fluorine substitution. Starting with the monosubstituted representative, the crystal packing changes stepwise from herringbone packing to parallel arrangement of the molecules in the trifluorinated pyridine and then switches back to the edge-to-face form by the perfluorinated compound. To get a deeper insight into the aggregation behavior of the flourinated pyridines, the crystal packing motives were also analyzed on the basis of ab initio quantum-chemical calculations of the intermolecular interaction energy, using the MP2/6-311G(d,p) method. This approach allows the indication of energetically rich fragments in the crystal structures, called basic structural motifs, and the very weak attractive or rather repulsive nature of F···F interactions.
ChemPhysChem, 2013
Svobody sq., Kharkiv 61122 (Ukraine) [c] Prof. Dr. A. V. Maleev Vladimir State University 87 Gork... more Svobody sq., Kharkiv 61122 (Ukraine) [c] Prof. Dr. A. V. Maleev Vladimir State University 87 Gorky str., Vladimir, 600000 (Russian Federation) [d] Dr.
… Section B: Structural …, Jan 1, 2011
Following on from the success of the previous crystal structure prediction blind tests (CSP1999, ... more Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal structures of the six organic molecules chosen as targets for this blind test. The first four targets, two rigid molecules, one semi-flexible molecule and a 1:1 salt, matched the criteria for the targets from CSP2007, while the last two targets belonged to two new challenging categories – a larger, much more flexible molecule and a hydrate with more than one polymorph. Each group submitted three predictions for each target it attempted. There was at least one successful prediction for each target, and two groups were able to successfully predict the structure of the large flexible molecule as their first place submission. The results show that while not as many groups successfully predicted the structures of the three smallest molecules as in CSP2007, there is now evidence that methodologies such as dispersion-corrected density functional theory (DFT-D) are able to reliably do so. The results also highlight the many challenges posed by more complex systems and show that there are still issues to be overcome.
An X-ray diffraction study of three bicyclic aziridines (2,2-dimethyl-4,6-diaryl-1,3-diazabicyclo... more An X-ray diffraction study of three bicyclic aziridines (2,2-dimethyl-4,6-diaryl-1,3-diazabicyclo-[3.1.0]hex-3-enes) reveals the absence of strong specific intermolecular interactions in the crystals. Therefore, crystal packing has been analyzed on the basis of quantum-chemical calculations of energy of intermolecular interactions between basic molecules located in the asymmetric part of the unit cell and molecules belonging to its first coordination sphere in the crystal. The analysis of the energy of intermolecular interactions indicates that the crystal structures of bicyclic aziridines are layered. The total energy of the interactions between the basic molecule and other molecules belonging to the layer is significantly higher as compared to the energy of the interactions with molecules of two neighbouring layers.
Bulletin of the Academy of Sciences of the USSR Division of Chemical Science, 1988
Crystallography Reports, 2013
Crystallography Reports, 2006
Within the method of discrete modeling of packings, an algorithm of generation of possible struct... more Within the method of discrete modeling of packings, an algorithm of generation of possible structures of molecular crystals with two molecules of known shape in the primitive unit cell, related by a twofold (screw or rotary) axis or a plane of mirror or glide reflection symmetry, is proposed. The algorithm is based on the approximation of molecules by polycubes (geometric figures composed of identical cubes) and calculation of all possible periodic packings of these polycubes with a specified packing factor. On the basis of this algorithm, a software package for personal computers is developed. Examples of approval of this package for several crystal structures, identified previously by X-ray diffraction analysis, are reported.
Crystallography Reports, 2002
Crystallography Reports, 2001
Structural Chemistry, 2014
ABSTRACT Crystal structure of benzene-acetylene co-crystal was analysed based on calculated energ... more ABSTRACT Crystal structure of benzene-acetylene co-crystal was analysed based on calculated energies of intermolecular interactions between basic molecules located in asymmetric part of unit cell and their neighbours belonging to their first coordination sphere. It is demonstrated that the basic structural motif of the crystal is represented by infinite chains formed by the hydrogen-bonded benzene and acetylene molecules. Energy of interaction of the basic pair of molecules to neighbours within the chain is 2.2 times higher than the energy of interactions with molecules of any neighbouring chain. This ratio almost does not depend on method of calculation of interaction energy. Also, results of calculations were compared with analysis of topology of electron density distribution in crystal. The possibility to find the basic structural motif of the crystal based on properties of intermolecular bond critical points is demonstrated.
Crystal Growth & Design, 2012
The low melting compounds 3-fluoropyridine, 3,5-difluoropyridine, 2,3,5-trifluoropyridine, and 2,... more The low melting compounds 3-fluoropyridine, 3,5-difluoropyridine, 2,3,5-trifluoropyridine, and 2,3,5,6-tetrafluoropyridine were crystallized in situ on the diffractometer and analyzed by X-ray diffraction. The comparison with pentafluoropyridine shows a consecutive dependence of the arrangement of pyridine molecules with the increasing fluorine substitution. Starting with the monosubstituted representative, the crystal packing changes stepwise from herringbone packing to parallel arrangement of the molecules in the trifluorinated pyridine and then switches back to the edge-to-face form by the perfluorinated compound. To get a deeper insight into the aggregation behavior of the flourinated pyridines, the crystal packing motives were also analyzed on the basis of ab initio quantum-chemical calculations of the intermolecular interaction energy, using the MP2/6-311G(d,p) method. This approach allows the indication of energetically rich fragments in the crystal structures, called basic structural motifs, and the very weak attractive or rather repulsive nature of F···F interactions.
ChemPhysChem, 2013
Svobody sq., Kharkiv 61122 (Ukraine) [c] Prof. Dr. A. V. Maleev Vladimir State University 87 Gork... more Svobody sq., Kharkiv 61122 (Ukraine) [c] Prof. Dr. A. V. Maleev Vladimir State University 87 Gorky str., Vladimir, 600000 (Russian Federation) [d] Dr.
… Section B: Structural …, Jan 1, 2011
Following on from the success of the previous crystal structure prediction blind tests (CSP1999, ... more Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal structures of the six organic molecules chosen as targets for this blind test. The first four targets, two rigid molecules, one semi-flexible molecule and a 1:1 salt, matched the criteria for the targets from CSP2007, while the last two targets belonged to two new challenging categories – a larger, much more flexible molecule and a hydrate with more than one polymorph. Each group submitted three predictions for each target it attempted. There was at least one successful prediction for each target, and two groups were able to successfully predict the structure of the large flexible molecule as their first place submission. The results show that while not as many groups successfully predicted the structures of the three smallest molecules as in CSP2007, there is now evidence that methodologies such as dispersion-corrected density functional theory (DFT-D) are able to reliably do so. The results also highlight the many challenges posed by more complex systems and show that there are still issues to be overcome.
An X-ray diffraction study of three bicyclic aziridines (2,2-dimethyl-4,6-diaryl-1,3-diazabicyclo... more An X-ray diffraction study of three bicyclic aziridines (2,2-dimethyl-4,6-diaryl-1,3-diazabicyclo-[3.1.0]hex-3-enes) reveals the absence of strong specific intermolecular interactions in the crystals. Therefore, crystal packing has been analyzed on the basis of quantum-chemical calculations of energy of intermolecular interactions between basic molecules located in the asymmetric part of the unit cell and molecules belonging to its first coordination sphere in the crystal. The analysis of the energy of intermolecular interactions indicates that the crystal structures of bicyclic aziridines are layered. The total energy of the interactions between the basic molecule and other molecules belonging to the layer is significantly higher as compared to the energy of the interactions with molecules of two neighbouring layers.