0000000000067309
AUTHOR
Aija Trimdale
Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of Dihydroxybenzoic Acids to Form Solid Phases
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…
On the Formation and Desolvation Mechanism of Organic Molecule Solvates: A Structural Study of Methyl Cholate Solvates
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. Most of the obtained solvates crystallized in one of the six isostructural solvate groups, with solvent selection based on the solvent capability to provide particular intermolecular interactions along with appropriate size and shape. In crystal structures several different methyl cholate conformers were observed, as apparently more efficient packing could be achiev…
Computational Study of Association of Dihydroxybenzoic Acids in Solution: Testing the Molecular Self-Association Computational Methodology for Formation of Binary Systems
Already validated methodology for self-association in solutions were used to evaluate if this method could also be used in other studies regarding association in solution. Three isomeric dihydroxybenzoic acids were used to calculate Gibbs free energies of association for homodimers, heterotetramers and associates with solvent molecules by using DFT calculations in multiple environments and having different conformations.
Nitrofurantoīna kristalizācija un iegūto kristālisko formu ietekmējošie faktori
Nitrofurantoīna kristalizācija un iegūto kristālisko formu ietekmējošie faktori. Trimdale A., darba vadītājs Dr. Chem. Bērziņš A. Maģistra darbs, 60 lappuses, 18 attēli, 13 tabulas, 7 pielikumi, 52 literatūras avoti. Latviešu valodā. Darbā apkopota informācija par cietvielu kristāliskajām formām, kristalizācijas procesu, to ietekmējošajiem faktoriem un kontroles iespējām, kristālisko fāžu un šķīdumu pētījumos izmantotajām metodēm (rentgendifraktometriju, termisko analīzi, protonu kodolmagnētiskās rezonanses spektroskopiju, infrasarkano spektroskopiju, kvantu ķīmiskajiem aprēķiniem) un nitrofurantoīnu. Eksperimentālajā daļā veikta kristalizēšana no dažādiem tīriem organiskajiem šķīdinātājiem…
Holskābes metilestera solvātu desolvatācija
Holskābes metilestera solvātu desolvatācija. Trimdale A., darba vadītājs Dr. Chem. Bērziņš A. Bakalaura darbs, 64 lappuses, 41 attēls, 4 tabulas, 7 pielikumi, 36 literatūras avoti. Latviešu valodā. Darbā apkopota informācija par holskābes metilesteri, polimorfismu, solvātiem un pētījumos izmantotajām metodēm: pulvera rentgendifraktometriju, termiskajām analīzes metodēm un IS spektroskopiju. Eksperimentālajā daļā veikta dažādu holskābes metilestera solvātu iegūšana. Ar pulvera rentgendifraktometru gan tradicionālā režīmā, gan aprīkotu ar karsēšanas un klimatisko apstākļu kameru, kā arī ar derivatogrāfiju pētīts un noskaidrots iegūto solvātu desolvatācijas mehānisms un identificēti desolvatāc…
Evaluation of Aspects Controlling Crystallization of Nitrofurantoin
Nitrofurantoin was crystallized from multiple mixtures of water and organic solvents with and without additives to try to find and identify factors affecting phase obtained in crystallization and provide possible information on crystallization control. Obtained crystals were identified with powder X-ray diffractometry. Crystallization control possibilities were evaluated by using polymer additives and crystallization additives, by also using quantum chemical calculations to investigate the association of nitrofurantoin and additive molecules and calculate Gibbs energy of association.
Detailed Analysis of Packing Efficiency Allows Rationalization of Solvate Formation Propensity for Selected Structurally Similar Organic Molecules
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 solvate formation, whereas efficient packing leads to the opposite. This was determined to be caused by the presence of OH group attached to carbon C12. Solvate formation was determined to provide a noticeable improvement in the packing efficiency for compounds having ansolvates with inefficient packing.
CCDC 1547600: Experimental Crystal Structure Determination
Related Article: Agris Be¯rzinš, Aija Trimdale, Artis Kons, Dace Zvanina|2017|Cryst.Growth Des.|17|5712|doi:10.1021/acs.cgd.7b00657
CCDC 2077764: Experimental Crystal Structure Determination
Related Article: Aija Trimdale, Anatoly Mishnev, Agris Bērziņš|2021|Pharmaceutics|13|734|doi:10.3390/pharmaceutics13050734
CCDC 1547599: Experimental Crystal Structure Determination
Related Article: Agris Be¯rzinš, Aija Trimdale, Artis Kons, Dace Zvanina|2017|Cryst.Growth Des.|17|5712|doi:10.1021/acs.cgd.7b00657
CCDC 1547604: Experimental Crystal Structure Determination
Related Article: Agris Be¯rzinš, Aija Trimdale, Artis Kons, Dace Zvanina|2017|Cryst.Growth Des.|17|5712|doi:10.1021/acs.cgd.7b00657
CCDC 1547602: Experimental Crystal Structure Determination
Related Article: Agris Be¯rzinš, Aija Trimdale, Artis Kons, Dace Zvanina|2017|Cryst.Growth Des.|17|5712|doi:10.1021/acs.cgd.7b00657
CCDC 1547603: Experimental Crystal Structure Determination
Related Article: Agris Be¯rzinš, Aija Trimdale, Artis Kons, Dace Zvanina|2017|Cryst.Growth Des.|17|5712|doi:10.1021/acs.cgd.7b00657
CCDC 1547605: Experimental Crystal Structure Determination
Related Article: Agris Be¯rzinš, Aija Trimdale, Artis Kons, Dace Zvanina|2017|Cryst.Growth Des.|17|5712|doi:10.1021/acs.cgd.7b00657
CCDC 2077765: Experimental Crystal Structure Determination
Related Article: Aija Trimdale, Anatoly Mishnev, Agris Bērziņš|2021|Pharmaceutics|13|734|doi:10.3390/pharmaceutics13050734
CCDC 1547606: Experimental Crystal Structure Determination
Related Article: Agris Be¯rzinš, Aija Trimdale, Artis Kons, Dace Zvanina|2017|Cryst.Growth Des.|17|5712|doi:10.1021/acs.cgd.7b00657
CCDC 2077766: Experimental Crystal Structure Determination
Related Article: Aija Trimdale, Anatoly Mishnev, Agris Bērziņš|2021|Pharmaceutics|13|734|doi:10.3390/pharmaceutics13050734
CCDC 1547601: Experimental Crystal Structure Determination
Related Article: Agris Be¯rzinš, Aija Trimdale, Artis Kons, Dace Zvanina|2017|Cryst.Growth Des.|17|5712|doi:10.1021/acs.cgd.7b00657
CCDC 1547598: Experimental Crystal Structure Determination
Related Article: Agris Be¯rzinš, Aija Trimdale, Artis Kons, Dace Zvanina|2017|Cryst.Growth Des.|17|5712|doi:10.1021/acs.cgd.7b00657