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Of all publications in the section: 4
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Article
Иванов Д., Кинжалов М., Новиков А. et al. Crystal Growth & Design. 2017. Vol. 17. P. 1353-1362.

The dihalomethane-halide H2C(X)-X center dot center dot center dot X- (X = Cl, Br) halogen bonding was detected in a series of the cis [PdX(CNCy){C(NHCy)=NHC6H2Me2TH2}] X center dot CH2X2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the a-hole of dichloromethane is the smallest among all halo methane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader's QTAIM analysis (MO6/DZP-DICH level of theory) confirmed the H2C(X)-X center dot center dot center dot X- halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)-X center dot center dot center dot X- is in the 1.9-2.8 kcal/mol range.

Added: Oct 4, 2019
Article
Orekhov N., Kondratyuk N., Logunov M. et al. Crystal Growth & Design. 2021. Vol. 21. No. 4. P. 1984-1992.

On the basis of computational and experimental approaches, we provide molecular-level insights into melamine cyanurate (M-CA) self-assembly in aqueous solution and identify corresponding mechanisms of aggregation. Our analysis implies that small M-CA molecular complexes are stabilized predominantly via aromatic π–π-stacking rather than by formation of hydrogen bonds. We demonstrate that variation of the [M]/[CA] component concentration ratio results in a smooth change in the structure of the critical nuclei from more disordered in the excess of M to more crystal-like in the excess of CA. This behavior can indicate that the process of M-CA nucleation in aqueous solutions could be altered between classical and nonclassical mechanisms depending on the local [M]/[CA] concentration ratio, which could be prospective for the programmable design of functional supramolecular materials.

Added: May 26, 2021
Article
Gavryushkin P., Belonoshko Anatoly B., Sagatov N. et al. Crystal Growth & Design. 2021. Vol. 21. No. 1. P. 65-74.

Using molecular dynamics simulation and evolutionary metadynamic calculations, a series of structures were revealed that possessed enthalpies and Gibbs energies lower than those of aragonite but higher than those of calcite. The structures are polytypes of calcite, differing in the stacking sequence of close-packed (cp) Ca layers. The two- and six-layered polytypes have hexagonal symmetry P6322 and were named hexarag and hexite, respectively. Hexarag is similar to aragonite, but with all the triangles placed on the middle distance between the cp layers. On the basis of the structures found, a two-step mechanism for the transformation of aragonite to calcite is suggested. In the first step, CO3 triangles migrate to halfway between the Ca layers with the formation of hexarag. In the second step, the two-layered cp (hcp) hexarag structure transforms into three-layered cp (fcc) calcite through a series of many …

Added: Jan 21, 2021
Article
Kuz’micheva G. M., Kaurova I. A., Rybakov V. B. et al. Crystal Growth & Design. 2018. Vol. 18. No. 3. P. 1571-1580.
Added: May 14, 2018