TTK Szerves Kémia Szintézis és Katalízis (University of Pannonia)
Starting date
2004-01-01
Closing date
2008-12-31
Funding (in million HUF)
2.129
FTE (full time equivalent)
0.00
state
closed project
Final report
Results in Hungarian
A projekt keretein belül homogénkatalitikus karbonilezési reakciókat tanulmányoztam elméleti kémiai és kísérleti módszerekkel. Többféle átmenetifémmel párosítva nagyszámú ligandum hidroformilezésre és hidroetoxikarbonilezésre gyakorolt hatását vizsgáltam hagyományos oldószerben és ionfolyadékban. Néhány katalizátor és ligandum elektronikus és sztérikus hatásának jobb megismeréséhez elméleti számítások is segítséget nyújtottak.
Szintén az elméleti és kísérleti módszerek kombinációja vezetett a diazometánból kiinduló nem katalitikus és katalitikus keténképződés mechanizmusának alaposabb megértéséhez. Kobalt komplexek esetében tanulmányoztam a különféle foszfán ligandumokat tartalmazó komplexek szerkezeti és katalitikus tulajdonságát is.
Results in English
Within the framework of this project homogeneous catalytic carbonylation reactions were studied with experimental and theoretical methods. Transition metal catalyzed hydroformylation and hydroethoxycarbonylation reactions were tested with a great variety of ligand-metal combinations using conventional media and ionic liquid. Some catalytic systems and ligands were investigated via quantum chemical methods in order to shed light on their electronic and steric properties.
The mechanism of the uncatalytic and catalytic formation of ketene from diazomethane as well as the key intermediates in the reactions were also studied using experimental and density functional methods. Structures and catalytic abilities of phosphane substituted cobalt carbonyl complexes in the carbonylation of diazo compounds were explored as well.
Rangits G; Berente Z; Kégl T; Kollár L: The formation of [PtCl(diphosphine-I)(eta(1)-diphosphine-II)](+) species in the N-butyl-N '-methylimidazolium hexafluorophosphate ionic liquid: An NMR study, J. Coord. Chem 58: 869-874, 2005
Odinets IL; Körtvélyesi T; Kégl T; Kollár L; Keglevich G: Rhodium complexes of 1-(2,4,6-triisopropylphenyl-)-3-methyl-1H-phosphole. Preparation and use as catalysts in the hydroformylation of styrene., Transit. Met. Chem., 7: 299-303, 2007
Petöcz G; Berente Z; Kégl T; Kollár L: Xantphos as cis- and trans-chelating ligand in square-planar platinum(II) complexes. Hydroformylation of styrene with platinum-xantphos-tin(II)chloride system, J. Organomet. Chem 689: 1188-1193, 2004
Ungvári N; Kégl T; Ungváry F: Octacarbonyl dicobalt-catalyzed selective carbonylation of (trimethylsilyl)diazomethane to obtain (trimethylsilyl)ketene, J. Mol. Cat. A:Chem 219: 7-11, 2004
Artyushin O; Odinets I; Goryunov E; Goryunova I; Fedyanin I; Lyssenko K; Mastryukova T; Röschenthaler G; Kégl T; Keglevich Gy; Kollár L: alpha-Fluorinated cyclic amidophosphite ligands. Their synthesis, Rh complexes and catalytic activity in the hydroformylation of styrene, J. Organomet. Chem 691: 5540-5546, 2006
Fördős E; Ungvári N; Kégl T; Ungváry F: Reactions of 13CO with Ethoxycarbonylcarbene-Bridged Dicobalt Carbonyl Complexes, Eur. J. Inorg. Chem 1875-1880, 2006
Bényei A; Gulyás H; Ozawa Y; Kimura K; Toriumi K; Kégl T; Bakos J: X-ray structures of the tris(2,4-xylyl)phosphane) and its trisulfonated derivative: molecular architecture of the first watersoluble sulfonated phosphane with propeller chirality, J. Organomet. Chem., 692: 1845-1851, 2007
Fortman GC; Kégl T; Li Q; Zhang X; Schaefer III HF; Xie Y; King RB; Telser J; Hoff CD: Spectroscopic Detection and Theoretical Confirmation of the Role of Cr2(CO)5(C5R5)2 and Cr(CO)2(ketene)(C5R5) as Intermediates in Carbonylation of N=N=CHSiMe3 to O=C=CHSiMe3 by Cr(CO)3(C5R5) (R = H, CH3), J. Am. Chem. Soc. 129: 14388-14400, 2007
Kégl T; Kollár L: Iodo-methyl ligand exchange reaction in platinum complexes: a density functional study, J. Organomet. Chem., 692: 1852-1858, 2007
Kégl T; Ungváry F: Internal carbon monoxide exchange and CO dissociation in cobalt carbonyl carbene complexes. A density functional study, J. Organomet. Chem., 692: 1825-1833, 2007
Jánosi L; Kégl T; Kollár L: Platinum–alkyl–B(C6F5)3 (or BF3) ‘in situ’ systems as tin(II)halide-free enantioselective hydroformylation catalysts, J. Organomet. Chem., 693: 1127-1135, 2008
