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MS Characterization of Rhenium complexes
Vlk, Mikuláš ; Štícha, Martin (advisor) ; Kozlík, Petr (referee)
Ideal radiochemical properties make rhenium complexes coordinated with suitable organic ligands relevant for use in nuclear medicine. They find a wide range of uses as diagnostic and palliative agents. However, detailed characterization and availability of suitable analytical methods is needed for use in clinical practice. Rhenium complexes with 1,2-dihydroxybenzene, 4-methyl-1,2-dihydroxybenzene and 2,3- dihydroxynaphtalene were prepared and characterized by HRMS. Fragmentation mechanisms of the complexes were studied using information gathered from collision cell experiments.
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Theoretical study of spin-orbit coupling on spectra and photophysics of rhenium complexes
Heydová, Radka ; Záliš, Stanislav (advisor) ; Slavíček, Petr (referee) ; Srnec, Martin (referee)
Title: Theoretical study of spin-orbit coupling on spectra and photophysics of rhenium complexes Author: RNDr. Radka Heydová Department: Physical and Macromolecular Chemistry Supervisor: Ing. Stanislav Záliš, CSc., JHI AS CR, v.v.i. Supervisor's e-mail address: stanislav.zalis@jh.inst-cas.cz Abstract: Relativistic effects, especially spin-orbit coupling (SOC), play an essential role in transition metal chemistry and SOC treatment is indispensable for a correct theoretical description. To demonstrate the importance of SOC, the energies and oscillator strengths of vertical transitions for a series of [ReX(CO)3(2,2'-bipyridine)] (X = Cl, Br, I) and [Re(imidazole)(CO)3(1,10-phenanthroline)]+ complexes were calculated in the spin-free (SF) and spin-orbit (SO) conceptual frameworks. Two different computational approaches were adopted: SO-MS-CASPT2 where SOC was added a posteriori using a configuration interaction model (SO-RASSI), and the approximate perturbative SO-TD-DFT method. Relativistic effects were included via the two-component Douglas-Kroll-Hess transformation and the zeroth-order regular approximation in the former and the latter technique, respectively. The SF (i.e. accounting only for the scalar relativistic effects) and SO results from both methods were compared with each other and to available...
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Application of Mass Spectrometry for Analysis of Biologically Active and Clinically Significant Compounds.
Štícha, Martin ; Jelínek, Ivan (advisor) ; Smrček, Stanislav (referee) ; Tůma, Petr (referee)
- 8 - ABSTRACT (EN) The thesis is submitted as a commented set of reviewed publications documenting and depicting the possibilities of mass spectrometry in the field of chemical, biological and pharmaceutical research; namely for the purposes of structure elucidation of selected organometallic complexes, analyses of drugs and their metabolites, monitoring of important biological markers. In course of experimental work, the following objectives were studied and solved: Proposal and realization of micro-scale preparation of selected rhenium complexes with aromatic ligands, utilizing tetrabutyammonium tetrachlorooxorhenate as a starting material; preparation and structure characterization of oxorhenium(V) complexes with 1,2-dihydroxybenzene, 1,2,3-trihydroxybenzene, and 2,3- dihydroxynaphtalene as ligands by means of ESI/MS, APPI/MS and LDI-MS; ESI/MS and UV/Vis study of kinetic behavior of complexes arising from the reaction of tetrabutylamonnium tetrachlooxorhenate with pyrogallol and catechol as ligands. Special aim was devoted to the study of subsequent chemical transformation of primarily formed Re(V) complexes; structure characterization of selected ferrocene complexes with copper, gold and silver by means of ESI/MS. Proposal of methodology of structure characterization and quantification of the...
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