Holskābes un tās atvasinājumu solvātu veidošanās un desolvatācijas mehānisms
Date
2015
Authors
Zvaniņa, Dace
Journal Title
Journal ISSN
Volume Title
Publisher
Latvijas Universitāte
Abstract
Holskābes un tās atvasinājumu solvātu veidošanās un desolvatācijas mehānisms. Zvaniņa D., darba vadītāji prof. Actiņš A., Mg.Chem. Bērziņs A. Maģistra darbs, 60 lappuses, 27 attēli, 6 tabulas, 47 literatūras avoti, 3 pielikumi. Latviešu valodā.
Darbā tika pagatavots holskābes metilestera dimetilformamīda solvāts un, kristalizējot holskābes metilesteri no izo-propanola, n-propanola un izo-butilspirta, iegūta holskābes metilestera I polimorfā forma. Kristalizējot holskābi, henodeoksiholskābi un ursodeoksiholskābi no dažādiem organiskajiem šķīdinātājiem, tika iegūti holskābes etanola, metanola un acetonitrila solvāti un henodeoksiholskābes nitrometāna solvāts. Iegūtās cietās fāzes tika pārbaudītas ar pulvera rentgendifraktometru. Ar pulvera rentgendifraktometru un derivatogrāfu tika pētīta iegūto solvātu desolvatācijas mehānisms un desolvatācjias produkti. Darbā mēģināts izprast un izskaidrot atšķirības novērotajā holskābes, henodeoksiholskābes, ursodeoksiholskābes un holskābes metilesterao solvātu veidošanās daudzveidībā, analizējot šo savienojumu kristāliskās struktūras. Lai to izskaidrotu, veica šo savienojumu polimorfu struktūru kvantitatīvu analīzi datorprogrammā PIXEL, ar datorprogrammu Gaussian 09 analizēja enerģijas, kas saistītas ar holskābes un holskābes metilestera iespējamo konformāciju to kristāliskajās struktūrās, kā arī salīdzināja stipro ūdeņraža saišu veidošanās efektivitāti visās pieejamajās pētīto vielu kristāliskajās struktūrās.
Formation and desolvation mechanism of cholic acid and its derivatives. Zvaniņa D., supervisors prof. Actiņš A, Mg.Chem. Bērziņš A. Master thesis, 60 pages, 27 figures, 6 tables, 47 references, 3 appendix. In Latvian. In this work methyl cholate dimethylformamide solvate was prepared, whereas crystallization of the methyl cholate from iso-propanol, n-propanol and izo-butanol produced methyl cholate polymorph I. Crystallization of cholic acid, chenodeoxycholic acid and ursodeoxycholic acid from various organis solvents produced cholic acid ethanol, methanol, and acetonitrile solvates as well as chenodeoxycholic acid nitromethane solvates. The obtained solid phases were identified using X-ray powder diffraction. The desolvation mechanism and desolvation products of the obtained solvates were analyzed using X-ray powder diffraction and thermal analysis. In this work it was tried to understand and explain the observed differences in the diversity of the solvate formation of cgolic acid, chenodeoxycholic acid, ursodeoxycholic acid, and methyl cholate by analyzing the crystalline structures formed by these compounds. To explain this quantitative analysis of the crystal structures of the mentioned compound polymorphs was performed with computer program PIXEL, the energy associated with the potential conformations of cholic acid and methyl cholate in the crystalline structures was analyzed with computer program Gaussian 09, and the efficient of the strong hydrogen bonding formation was compared in all accessible crystal structures of the studied compounds.
Formation and desolvation mechanism of cholic acid and its derivatives. Zvaniņa D., supervisors prof. Actiņš A, Mg.Chem. Bērziņš A. Master thesis, 60 pages, 27 figures, 6 tables, 47 references, 3 appendix. In Latvian. In this work methyl cholate dimethylformamide solvate was prepared, whereas crystallization of the methyl cholate from iso-propanol, n-propanol and izo-butanol produced methyl cholate polymorph I. Crystallization of cholic acid, chenodeoxycholic acid and ursodeoxycholic acid from various organis solvents produced cholic acid ethanol, methanol, and acetonitrile solvates as well as chenodeoxycholic acid nitromethane solvates. The obtained solid phases were identified using X-ray powder diffraction. The desolvation mechanism and desolvation products of the obtained solvates were analyzed using X-ray powder diffraction and thermal analysis. In this work it was tried to understand and explain the observed differences in the diversity of the solvate formation of cgolic acid, chenodeoxycholic acid, ursodeoxycholic acid, and methyl cholate by analyzing the crystalline structures formed by these compounds. To explain this quantitative analysis of the crystal structures of the mentioned compound polymorphs was performed with computer program PIXEL, the energy associated with the potential conformations of cholic acid and methyl cholate in the crystalline structures was analyzed with computer program Gaussian 09, and the efficient of the strong hydrogen bonding formation was compared in all accessible crystal structures of the studied compounds.
Description
Keywords
Ķīmija , HOLSKĀBE , HOLSKĀBES METILESTERIS , HENODEOKSIHOLSKĀBEM , URSODEOKSIHOLSKĀBE , SOLVĀTI