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Combined QM/MM decsription of interaction of Ru(II) 'piano-stool' organometallic complexes with oligomer models of DNA
Zábojníková, Tereza ; Burda, Jaroslav (advisor) ; Sychrovský, Vladimír (referee)
This work is focused on 4 organometalic drugs with "piano-stool" Ru(II) structure: these complexes are: nalidixic acid, thio-nalidixic acid, ofloxacin and cinoxacin. Thermodynamic parameters of three type of reactions with water were analyzed for each of these four complexes. All complexes were examined in both protonated and deprotonated state, since all of these complexes are acids and they behave differently in acidic and neutral enviroment. Optimalization was performed using DFT method B3PW91 in basis 6-31+G*. Energies were calculated in basis 6-311++G(2df,2pd) using DFT method B3LYP and NPA analysis was performed for finding partial charges on atoms.
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Polar ferrocene amidophosphines for catalytic applications
Schulz, Jiří ; Štěpnička, Petr (advisor) ; Růžička, Aleš (referee) ; Čermák, Jan (referee)
5 Abstract The formerly reported hydroxyamide Ph2PfcC(O)NHCH2CH2OH 1 and its respective novel congeneric analogues Ph2PfcC(O)NHCH3−n(CH2OH)n (3: n = 2; 4: n = 3) were used to prepare a series of arene-ruthenium(II) complexes [(η6 -arene)RuCl2(L-κP)] 6-8 (arene = C6H6, p-cymene, C6Me6; L = 1, 3 or 4). These complexes were studied as pre-catalysts in redox isomerization of allylic alcohols to carbonyl compounds. Among the compounds prepared, complex 6b [(η6 -p-cymene)RuCl2(1-κP)] showed best results. The solid state structure of the product of photolytic decomposition of complex [(η6 - C6Me6)RuCl2(2-κP)] (2 = Ph2PfcC(O)N(CH2CH2OH)2), viz, [(µ-Cl)3{Ru(η6 -C6Me6)}2] [FeCl4] 9, was determined by single-crystal X-ray diffraction analysis. The bis-phosphane complexes [MII Cl2(1-κP)2] (M = trans-Pd (10), cis-Pt (11) and trans- Pt (12)) together with chalcogenide derivatives Ph2P(O)fcC(O)NH(CH2)2OH (13) and Ph2P(S)fcC(O)NH(CH2)2OH (14) derived from hydroxyamide 1 were tested in vitro for their cytotoxicity against human ovarian A2780 cancer cell line. Complexes tested showed moderate cytotoxicity. Triol-amide FcC(O)NHC(CH2OH)3 15 (Fc = ferrocenyl) reacted with decavanadate (Bu4N)2[H3V10O28] at elevated temperature and prolonged reaction time yielding the hybrid hexavanadate (Bu4N)2[{FcC(O)NHC(CH2O)3}2V6O13] 16...
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Combined QM/MM decsription of interaction of Ru(II) 'piano-stool' organometallic complexes with oligomer models of DNA
Zábojníková, Tereza ; Burda, Jaroslav (advisor) ; Sychrovský, Vladimír (referee)
This work is focused on 4 organometalic drugs with "piano-stool" Ru(II) structure: these complexes are: nalidixic acid, thio-nalidixic acid, ofloxacin and cinoxacin. Thermodynamic parameters of three type of reactions with water were analyzed for each of these four complexes. All complexes were examined in both protonated and deprotonated state, since all of these complexes are acids and they behave differently in acidic and neutral enviroment. Optimalization was performed using DFT method B3PW91 in basis 6-31+G*. Energies were calculated in basis 6-311++G(2df,2pd) using DFT method B3LYP and NPA analysis was performed for finding partial charges on atoms.
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