Search results for "solvates"
showing 6 items of 6 documents
Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of…
2021
The arrangement of hydroxyl groups in the benzene ring has a significant effect on the propensity of dihydroxybenzoic acids (diOHBAs) to form different solid phases when crystallized from solution. All six diOHBAs were categorized into distinctive groups according to the solid phases obtained when crystallized from selected solvents. A combined study using crystal structure and molecule electrostatic potential surface analysis, as well as an exploration of molecular association in solution using spectroscopic methods and molecular dynamics simulations were used to determine the possible mechanism of how the location of the phenolic hydroxyl groups affect the diversity of solid phases formed…
Latvijas rūpniecībai aktuālu farmaceitiski aktīvo vielu kristālsolvāti
2013
ANOTĀCIJA Promocijas darbs veltīts Latvijas tautsaimniecībai aktuālu farmaceitiski aktīvo vielu (FAV) izpētei. Veikti apskatīto vielu kristālsolvātu meklējumi un iegūtas līdz šim neaprakstītas vielu kristāliskās formas. Novērtēta iegūto formu stabilitāte iegūšanas, ražošanas un uzglabāšanas apstākļos. Atsevišķām FAV veikta struktūras noteikšana, gan izmantojot pulvera rentgendifraktometriju, gan monokristālu rentgendifraktometriju. Iegūtie rezultāti ir aktuāli zāļu ražotājiem, kā arī tiem ir zinātniska nozīme no FAV īpašību apzināšanas un metožu attīstības viedokļa. Atslēgas vārdi: kristālsolvāti, vielas stāvokļa diagramma, nestehiometriskie solvāti, vielu termodinamiskā stabilitāte, fāžu p…
Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol.
2015
(13)C, (15)N and (2)H solid-state NMR spectroscopy have been used to rationalize arrangement and dynamics of solvent molecules in a set of isostructural solvates of droperidol. The solvent molecules are determined to be dynamically disordered in the methanol and ethanol solvates, while they are ordered in the acetonitrile and nitromethane solvates. (2)H NMR spectra of deuterium-labelled samples allowed the characterization of the solvent molecule dynamics in the alcohol solvates and the non-stoichiometric hydrate. The likely motion of the alcohol molecules is rapid libration within a site, plus occasional exchange into an equivalent site related by the inversion symmetry, while the water mo…
Halogen-bonded solvates of tetrahaloethynyl cavitands
2017
The formation and structures of halogen-bonded solvates of three different tetrahaloethynyl cavitands with acetone, chloroform, acetonitrile, DMF and DMSO were prepared and investigated. The inclusion and host–guest behaviour of the resorcinarene cavitands was found to be highly dependent on the flexibility of the ethylene-bridging unit.
Molecular Selectivity of CH 4 –C 2 H 6 Mixed Hydrates: A GCMC Study
2021
International audience; In this paper, we report the first grand canonical Monte Carlo simulation study aiming at characterizing the competitive trapping of CH4 and C2H6 molecules into clathrate hydrates under temperature conditions typical of those encountered at the surface of Titan. Various compositions of the fluid in contact with the clathrate phase have been considered in the simulations, including pure methane, pure ethane, and mixed fluids made of various methane/ethane ratios. The trapping isotherms obtained from the simulations clearly show that ethane molecules can be enclathrated at lower pressures than methane molecules. In addition, they provide evidence that the methane molec…
CCDC 1886603: Experimental Crystal Structure Determination
2021
Related Article: Eugenia Peresypkina, Kevin Grill, Barbara Hiltl, Alexander V. Virovets, Werner Kremer, Jan Hilgert, Wolfgang Tremel and Manfred Scheer|2021|Angew.Chem.,Int.Ed.|60|12132|doi:10.1002/anie.202103178