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Competitive Mechanochemical Solvate Formation of Theophylline in the Presence of Miscible Liquid Mixtures [PDF]
Crystal Growth and Design, 2023 In this study, we investigated the mechanochemical competitive solvate formation of polymorphic Form II of theophylline in the presence of two solvate/hydrate-forming miscible liquids, namely, water and 2-pyrrolidone.
Beatrice Perissutti +2 more
exaly +3 more sources
Crystal Growth and Design, 2018 In structural study of seven bile acids it was identified that their propensity for solvate formation is directly related to the packing efficiency of the unsolvated phases: low packing index, voids, and unsatisfied hydrogen bonding lead to extensive ...
Agris Berzins
exaly +2 more sources
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Observation of dissipating solvated protons upon hydrogel formation
Physical Chemistry Chemical Physics, 2022Aqueous hyaluronan solutions form an elastic hydrogel within a narrow pH range, around pH 2.4, making this a model system to study the conformational changes of the hydrogen bond network upon gelation.
Eliane P. van Dam +5 more
openaire +2 more sources
On the Formation of Droperidol Solvates: Characterization of Structure and Properties
Crystal Growth and Design, 2014A solvate screening and characterization of the obtained solvates was performed to rationalize and understand the solvate formation of active pharamaceutical ingredient droperidol. The solvate screening revealed that droperidol can form 11 different solvates.
Toms Rekis, Agris Berzins, Andris Actins
exaly +2 more sources
Crystal Growth and Design, 2017
Solvate formation and the desolvation mechanism of 25 obtained methyl cholate solvates were rationalized using crystal structure analysis and study of the phase transformations. The facile solvate formation was determined to be associated with the possibility for more efficient packing in structures containing solvent molecules.
Artis Kons, Agris Berzins
exaly +2 more sources
Solvate formation and the desolvation mechanism of 25 obtained methyl cholate solvates were rationalized using crystal structure analysis and study of the phase transformations. The facile solvate formation was determined to be associated with the possibility for more efficient packing in structures containing solvent molecules.
Artis Kons, Agris Berzins
exaly +2 more sources
Solvation Effects on Zwitterion Formation
The Journal of Physical Chemistry A, 1998Several methods for determining solvation free energies are compared for the formation of a zwitterionic intermediate between methylamine and formaldehyde. While in the gas phase no minimum exists for C−N separations less than that found in the van der Waals complex, all methods examined here for determining the solvation free energy predict a stable ...
Nathan E. Hall, Brian J. Smith
openaire +1 more source
The Journal of Physical Chemistry B, 2015
In this work, an all-atom molecular dynamics simulation technique was employed to gain insight into the dynamic structure of the solvation shell formed around C60 and phenyl-C61-butyric acid methyl ester (PCBM) in nine aromatic solvents. A new method was developed to visualize and quantify the distribution of solvent molecule orientations in the ...
James S, Peerless +3 more
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In this work, an all-atom molecular dynamics simulation technique was employed to gain insight into the dynamic structure of the solvation shell formed around C60 and phenyl-C61-butyric acid methyl ester (PCBM) in nine aromatic solvents. A new method was developed to visualize and quantify the distribution of solvent molecule orientations in the ...
James S, Peerless +3 more
openaire +2 more sources
Mechanistic study of the formation of arbutin polymorphs and solvates
CrystEngComm, 2023Six solid forms of arbutin are successfully obtained and four single crystal structures are reported for the first time. Further, the formation mechanism of arbutin solvates is proposed and rationalized.
Mukaidaisi Taiwaikuli +8 more
openaire +1 more source
Structure of Solvated Fe(CO)5: Complex Formation during Solvation in Alcohols
The Journal of Physical Chemistry A, 2008The equilibrium structure of iron pentacarbonyl, Fe(CO)5, solvated in various alcohols has been investigated by Fourier transform infrared (FTIR) measurements and density functional theory calculations. This system was studied because it is prototypical of a larger class of monometallic systems, which are electronically saturated but not sterically ...
Joshua, Lessing +3 more
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Formation and solvation dynamics of electrons in polyols
Journal of Molecular Liquids, 2008Using pump-probe transient absorption spectroscopy we studied the solvation dynamics of the electron in liquid polyalcohols: ethane-1,2-diol, propane-1,2-diol, propane-1,3-diol and propane-1,2,3-triol. First, transmission measurements allowed us to assess that electrons were produced via two-photon ionization of the solvent with 263 nm femtosecond ...
I. Lampre +4 more
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