An Overlooked Supramolecular Synthon in Multicomponent Trimethylglycine Crystals: Moderate Hydrogen Bonding Between Carboxylate and H-N Groups of Guanidine Species DOI Creative Commons
Andrei V. Churakov, Alexander G. Medvedev, Nikita E. Frolov

и другие.

Crystals, Год журнала: 2024, Номер 14(12), С. 1050 - 1050

Опубликована: Ноя. 30, 2024

Three novel multicomponent crystals of trimethylglycine with 2-cyanoguanidine, guanidinium and aminoguanidinium chlorides are synthesized structurally characterized. All three crystal packings based on the supramolecular synthon formed by two N–H groups guanidine species carboxylate group (graph set notation R22(8)). Its enthalpy is about 50 kJ•moL−1. The three-dimensional structure stabilized intermolecular interactions various types. energy C–H∙∙∙X− interactions, where X = O, Cl, reaches 16 kJ•moL−1 due to acidic nature methyl hydrogens. possible trimethylglycine–urea–2H2O complex discussed. theoretical metric spectroscopic parameters in reasonable agreement available literature data deep eutectic solvent trimethylglycine–urea.

Язык: Английский

Combined X-ray Crystallographic and Periodic DFT Study of Supramolecular Organization and Intermolecular Interactions in Crystalline Peroxosolvates of (Nitropyrazolyl)furazans DOI
Alexander G. Medvedev, Petr V. Prikhodchenko, Igor L. Dalinger

и другие.

Crystal Growth & Design, Год журнала: 2025, Номер 25(5), С. 1394 - 1405

Опубликована: Фев. 24, 2025

Hydrogen peroxide is a source of active oxygen, which can optimize the negative oxygen balance energy compounds and improve their detonation properties due to formation crystalline peroxosolvates. This approach has been recently proposed but remains unexplored because number hydrogen adducts energetic very limited. Due its acidic nature, usually forms stable peroxosolvates with basic or amphoteric coformers. Herein, compounds, (nitropyrazolyl)furazanes C6H5N5O3·H2O2 (1·H2O2), C6H4N6O5·H2O2 (2·H2O2), 5(C5H2N6O5)·H2O2 (3·1/5H2O2), were obtained, crystal structures determined. Crystal packings 1–3 are based on same supramolecular synthon formed by molecule three adjacent In this unit, H2O2 bonds: one furazan ring as proton donor two pyrazolyl fragments both acceptor. Analysis metric parameters H-bonds in previously published isostructural hydrates 1·H2O 2·H2O indicates predominant nature Periodic density functional theory (DFT) calculations reveal that total sum bonds up 10 kJ mol–1 higher than bond acceptor, reflecting H2O2. The contribution molecules lattice resulting about 40–45%. 1·H2O2 exhibits improved estimated comparison unsolvated 1, whose structure was also

Язык: Английский

Процитировано

0
Hiding in Plain Sight: Polymorphs of Riluzole DOI
Abdel Rahman Al Ahmad, Thierry Maris, James D. Wuest

и другие.

Crystal Growth & Design, Год журнала: 2025, Номер unknown

Опубликована: Апрель 8, 2025

Язык: Английский

Процитировано

0
An Overlooked Supramolecular Synthon in Multicomponent Trimethylglycine Crystals: Moderate Hydrogen Bonding Between Carboxylate and H-N Groups of Guanidine Species DOI Creative Commons
Andrei V. Churakov, Alexander G. Medvedev, Nikita E. Frolov

и другие.

Crystals, Год журнала: 2024, Номер 14(12), С. 1050 - 1050

Опубликована: Ноя. 30, 2024

Three novel multicomponent crystals of trimethylglycine with 2-cyanoguanidine, guanidinium and aminoguanidinium chlorides are synthesized structurally characterized. All three crystal packings based on the supramolecular synthon formed by two N–H groups guanidine species carboxylate group (graph set notation R22(8)). Its enthalpy is about 50 kJ•moL−1. The three-dimensional structure stabilized intermolecular interactions various types. energy C–H∙∙∙X− interactions, where X = O, Cl, reaches 16 kJ•moL−1 due to acidic nature methyl hydrogens. possible trimethylglycine–urea–2H2O complex discussed. theoretical metric spectroscopic parameters in reasonable agreement available literature data deep eutectic solvent trimethylglycine–urea.

Язык: Английский

Процитировано

1