Sonderforschungsbereich 706:
Katalytische Selektivoxidationen von C-H-Bindungen mit molekularem Sauerstoff

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Publikationen des SFB 706

• A new internally contracted multi-reference configuration interaction (MRCI) method
  K. R. Shamasundar, G. Knizia, H.-J. Werner, J. Chem. Phys. 2011, 135, 054101.
• Copper(I) Chelation by Tetradentate NSSN Donor Ligands: Reversible Oxidation but no Oxygenation
  J. Schnödt, M. Sieger, B. Sarkar, J. Fiedler, J. S. Manzur, C.-Y. Su, W. Kaim, Z. Anorg. Allg. Chem. 2011, 637, 930-934.
• Coordination of a Hemilabile N,N,S Donor Ligand in the Redox System [CuL2]+/2+, L = 2-Pyridyl-N-(2'-alkylthiophenyl)methyleneimine
  J. Schnödt, J. Manzur, A.-M. García, I. Hartenbach, C.-Y. Su, J. Fiedler, W. Kaim, Eur. J. Inorg. Chem. 2011, 1436–1441.
• Spin trapping of hydroxyl radicals on Cu/HY zeolites suspended in aqueous solution
  A. Häusser, M. Trautmann, E. Roduner, Chem. Commun. 2011, 47, 6954–6956.
• Competitive Adsorption and Interaction of Benzene and Oxygen on Cu/HZSM5 Zeolites
  A. B. Ene, T. Archipov, E. Roduner, J. Phys. Chem. C 2011, 115, 3688–3694.
• The Laccase Engineering Database: A Classification and Analysis System for Laccases and Related Multicopper Oxidases
  D. Sirim, F. Wagner, L. Wang, J. Pleiss, Database 2011, 2011; doi:10.1093/database/bar006 (online erschienen 15.04.2011).
• Engineering of a plasmid free Escherichia coli strain for an improved in vivo synthesis of astaxanthin
  K. Lemuth, K. Steuer, C. Albermann, Microb. Cell Fact. 2011, 10:29.
• High versus low level expression of the lycopene biosynthesis genes from Pantoea ananatis in Escherichia coli
  C. Albermann, Biotechnol. Lett. 2011, 33, 313–319.
• A combined quantum mechanical and experimental approach towards chiral diketopiperazine hydroperoxides
  W. Argyrakis, C. Köppl, H.-J. Werner, Wolfgang Frey, A. Baro, S. Laschat, J. Phys. Org. Chem. 2011, 24, 682-692.
• Screening of a minimal enriched P450 BM3 mutant library for hydroxylation of cyclic and acyclic alkanes
  E. Weber, A. Seifert, M. Antonovici, C. Geinitz, J. Pleiss, V. B. Urlacher, Chem. Commun. 2011, 47, 944–946.
• Chemo-Enzymatic Synthesis of the C3–C11-Fragment of Borrelidin
  M. Theurer, Y. El Baz, K. Koschorreck, V. B. Urlacher, G. Rauhut, A. Baro, S. Laschat, Eur. J. Org. Chem. 2011, 22, 4241–4249.
• Gas Solubility in Binary Liquid Mixtures: Carbon Dioxide in Cyclohexane + Cyclohexanone
  T. Merker, N. Franke, R. Gläser, T. Scheid, H. Hasse, J. Chem. Eng. Data 2011, 56, 2477–2481.

• Gold Catalysis: In Situ EXAFS Study of Homogeneous Oxidative Esterification
  A. S. K. Hashmi, C. Lothschütz, M. Ackermann, R.Doepp, S. Anantharaman, B. Marchetti, H. Bertagnolli, F. Rominger, Chem. Eur. J. 2010, 16, 8012–8019.
• Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol
  S. Santra, H. Stoll, G. Rauhut, > 2010, 12, 6345–6351.
• Structure, biological and electrochemical studies of transition metal complexes from N,S,N' donor ligand 8-(2-pyridinylmethylthio)quinoline
  J.-A. Zhang, P. Mei, Y. Rui, Z.-G. She, W. Kaim, Z.-J. Fan, C.-Y. Su, Polyhedron 2010, 29, 581–591.
• Spectroscopic Study of the Adsorption of Benzene on Cu/HZSM5 Zeolites
  A. B. Ene, T. Archipov, E. Roduner, J. Phys. Chem. C 2010, 114, 14571–14578.
• Adsorption of oxygen on copper in Cu/HZSM5 zeolites
  A. B. Ene, M. Bauer, T. Archipov, E. Roduner, Phys. Chem. Chem. Phys. 2010, 12, 6520–6531.
• Ein enantiokomplementäres dirigierendes Protein für die enantioselektive Laccase-katalysierte oxidative Phenolkupplung
  B. Pickel, M.-A. Constantin, J. Pfannstiel, J. Conrad, U. Beifuss, A. Schaller, Angew. Chem. 2010, 122, 207-209; Angew. Chem. Int. Ed. 2010, 49, 202-204.
• A simple and reliable method to conduct and monitor expression cassette integration into the Escherichia coli chromosome
  C. Albermann, N. Trachtmann, G. Sprenger, Biotechnol. J. 2010, 5, 32-38.
• Biooxidation with Cytochrome P450 Monooxygenases
  M. Girhard, V. B. Urlacher, in Modern Oxidation Methods, 2. Aufl., (Hrsg.: J. E. Bäckvall), Wiley-VCH, Weinheim 2010, 421–450.
• Regioselective hydroxylation of norisoprenoids by CYP109D1 from Sorangium cellulosum
  Y. Khatri, M. Girhard, A. Romankiewicz, M. Ringle, F. Hannemann, V. B. Urlacher, M. C. Hutter, R. Bernhardt, Appl. Microbiol. Biotechnol. 2010, 88, 485–495.
• Characterization of the versatile monooxygenase CYP109B1 from Bacillus subtilis
  M. Girhard, T. Klaus, Y. Khatri, R. Bernhardt, V. B. Urlacher, Appl. Microbiol. Biotechnol. 2010, 87, 595–607.
• Synthesis of the C1-C14 Fragment of Sarcoglaucol-16-one via Z-Selective Ando-Type Horner-Wadsworth-Emmons Olefination
  C. Gastl, S. Laschat, Synthesis 2010, 15, 2643–2651.
• Immobilization of P450 BM-3 monooxygenase on mesoporous molecular sieves with different pore diameters
  E.Weber, D.Sirim, T. Schreiber, B. Thomas, J. Pleiss, M. Hunger, R. Gläser, V. B. Urlacher, J. Molec. Catal. B: Enzym. 2010, 64, 29–37.
• Prediction and analysis of the modular structure of cytochrome P450 monooxygenases
  D. Sirim, M. Widmann, F. Wagner, J. Pleiss, BMC Struct. Biol. 2010, 10, 34.
• Vibrational dynamics of a trinuclear oxo–bridged iron complex as studied by nuclear inelastic scattering, Mössbauer spectroscopy and DFT calculations
  S. Rajagopalan, T. Asthalter, V. Rabe, S. Laschat, G. Rauhut, E. Roduner, J. Phys.: Conf. Ser. 2010, 217, 012030.
• Molecular modeling of hydrogen bonding fluids: Vapor-liquid coexistence and interfacial properties
  M. Horsch, M. Heitzig, T. Merker, T. Schnabel, Y.-L. Huang, H. Hasse, J. Vrabec, in High Performance Computing in Science and Engineering `09, (Hrsg.: W. E. Nagel, D. B. Kröner, M. M. Resch), Springer, Berlin, 2010, 471–483.
• Molecular model for carbon dioxide optimized to vapor-liquid equilibria
  T. Merker, C. Engin, J. Vrabec, H. Hasse, J. Chem. Phys. 2010, 132, 23452.

• Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt
  D. Figgen , K. A. Peterson, M. Dolg, H. Stoll, J. Chem. Phys. 2009, 130, 164108.
• Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra
  G. Rauhut, B. Hartke, J. Chem. Phys. 2009, 131, 014108.
• Toward large scale vibrational configuration interaction calculations
  M. Neff, G. Rauhut, J. Chem. Phys. 2009, 131, 124129.
• 2-Organoselenomethyl-1H-benzimidazole Complexes of Copper(II) and Copper(I)
  M. Leboschka, M. Sieger, B. Sarkar, J. Heck, M. Niemeyer, D. Bubrin, F. Lissner, Th. Schleid, S. Záliš, Ch.-Y. Su, W. Kaim, Z. Anorg. Allg. Chem. 2009, 635, 2177–2184.
• Silver(I), Copper(I) and Copper(II) Complexes of the New N,Se-Chelate Ligand 2-Phenylselenomethyl-1H-benzimidazole: Electrochemistry and Structure
  M. Leboschka, M. Sieger, B. Sarkar, M. Niemeyer, T. Schurr, J. Fiedler, S. Záliš und W. Kaim, Z. Anorg. Allg. Chem., Z. Anorg. Allg. Chem. 2009, 635, 1001–1007.
• Adsorption of dioxygen to copper in CuHY zeolite
  S. Santra, T. Archipov, A. B. Ene, H. Komnik, H. Stoll, E. Roduner, G. Rauhut, Phys. Chem. Chem. Phys. 2009, 11, 8855–8866.
• Adsorption of Benzene to Copper in CuHY Zeolite
  T. Archipov, S. Santra, A. B. Ene, H. Stoll, G. Rauhut, E. Roduner, J. Phys. Chem. C 2009, 113, 4107–4116.
• The Laccase Catalyzed Domino Reaction Between Catechols and Heterocyclic 1,3-Dicarbonyls and the Unambiguous Structure Elucidation of the Products by NMR Spectroscopy and X-ray Structure Analysis
  S. Hajdok, J. Conrad, H. Leutbecher, S. Strobel, T. Schleid, U. Beifuss, J. Org. Chem. 2009, 74,7230–7237.
• Combined actions of enzymes: the first domino reaction catalyzed by Agaricus bisporus
  H. Leutbecher, S. Hajdok, Ch. Braunberger, M. Neumann, S. Mika,J. Conrad, U. Beifuss, Green Chem. 2009, 11, 676-679.
• Improving the functional expression of a Bacillus licheniformis laccase by random and site-directed mutagenesis
  K. Koschorreck, R. D. Schmid, V. B. Urlacher, BMC Biotechnol. 2009, 9, 12.
• Regioselective biooxidation of (+)-valencene by recombinant E. coli expressing CYP109B1 from Bacillus subtilis in a two-liquid-phase system
  M.Girhard, K. Machida, M. Itoh, R. D. Schmid, A. Arisawa, V. B. Urlacher, Microb. Cell Fact. 2009, 8, 36.
• Identification of selectivity-determining residues in cytochrome P450 monooxygenases: A systematic analysis of the substrate recognition site 5
  A. Seifert, J. Pleiss, Proteins Struct. Funct. Bioinf. 2009, 74, 1028-1035.
• Rational Design of a Minimal and Highly Enriched CYP102A1 Mutant Library with Improved Regio-, Stereo- and Chemoselectivity
  A. Seifert, S. Vomund, K. Grohmann, S. Kriening, V. B. Urlacher, S. Laschat, J. Pleiss, ChemBioChem 2009, 10, 853-861.
• Die Ruthenium-katalysierte Hydrovinylierung interner Alkine mit Acrylsäurederivaten – ein atomökonomischer Zugang zu hochsubstituierten 1,3-Dienen
  M. Neisius, B. Plietker, Angew. Chem. 2009, 121, 5863–5866; Angew. Chem. Int. Ed. 2009, 48, 5752–5755.
• Altering the regioselectivity of the subterminal fatty acid hydroxylase P450 BM-3 towards gamma- and delta-positions
  M. Dietrich, T. A. Do, R. D. Schmid, J. Pleiss, V. B. Urlacher, J. Biotechnol. 2009, 139, 115–117.
• Syntheses, Crystal Structures, Spectroscopic Properties and Catalytic Aerobic Oxidations of Novel trinuclear Non-Heme Iron Complexes
  V. Rabe, W. Frey, A. Baro, S. Laschat, M. Bauer, H. Bertagnolli, S. Rajagopalan, T. Asthalter, E. Roduner, H. Dilger, T. Glaser, D. Schnieders, Eur. J. Inorg. Chem. 2009, 31, 4660–4674.
• Molecular Modeling of Hydrogen Bonding Fluids: New Cyclohexanol Model and Transport Properties of Short Monohydric Alcohols
  T. Merker, G. Guevara-Carrion, J. Vabrec, H. Hasse, in High Performance Computing in Science and Engineering `08, (Hrsg.: W. E. Nagel, D. B. Kröner, M. M. Resch), Springer, Berlin, 2009, 529–541.
• Metal-TUD-1 Catalyzed Aerobic Oxidation of Cyclohexane: A Comarative Study
  R. Anand, M. S. Hamdy, R. Parton, T. Maschmeyer, J. C. Jansen, R. Gläser, F. Kapteijn, U. Hanefelde, Aust. J. Chem. 2009, 62, 360–365.
• Octahedral molecular sieves of the type K-OMS-2 with different particle sizes and morphologies: Impact on the catalytic properties in the aerobic partial oxidation of benzyl alcohol
  F. Schurz, J. M. Bauchert, T. Merker, Th. Schleid, H. Hasse, R. J. Gläser, Appl. Catal., A 2009, 355, 42-49.

• Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications
  D. Figgen, K. A. Peterson, H. Stoll, J. Chem. Phys. 2008, 128, 034110.
• On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations
  D. Figgen, A. Wedig, H. Stoll, M. Dolg, E. Eliav, U. Kaldor, J. Chem. Phys. 2008, 128, 024106.
• Stabilizing the Elusive ortho-Quinone/Copper(I) Oxidation State Combination through π/π Interaction in an Isolated Complex
  S. Roy, B. Sarkar, D. Bubrin, M. Niemeyer, S. Záliš, G. K. Lahiri, W. Kaim, J. Am. Chem. Soc. 2008, 130, 15230–15231.
• Correlation regions within a localized molecular orbital approach
  R. A. Mata, H.-J. Werner, M. Schütz, J. Chem. Phys. 2008, 128, 144106.
• Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase
  R. A. Mata, H.-J. Werner, S. Thiel, W. Thiel, J. Chem. Phys. 2008, 128, 025104.
• Cloning and characterization of a new laccase from Bacillus licheniformis catalyzing dimerization of phenolic acids
  K. Koschorreck, S. M. Richter, A. B. Ene, E. Roduner, R. D. Schmid, V. B. Urlacher, Appl. Microbiol. Biotechnol. 2008, 79, 217-224.
• Comparative characterization of four laccases from Trametes versicolor concerning phenolic C-C coupling and oxidation of PAHs
  K. Koschorreck, S. M. Richter, A. Swierczek, U. Beifuss, R. D. Schmid, V. B. Urlacher, Arch. Biochem. Biophys. 2008, 474, 213-219.
• Diketopiperazine-derived hydroperoxide for chemoselective oxidations of sulfides and enantioselective Weitz-Scheffer epoxidations
  M. Kienle, W. Argyrakis, A. Baro, S. Laschat, Tetrahedron Lett. 2008, 49, 1971–1974.
• Quantitative analysis of isoprenoid diphosphate intermediates in recombinant and wild-type Escherichia coli strains
  T. Vallon, S. Ghanegaonkar, O. Vielhauer, A. Müller, C. Albermann, G. Sprenger, M. Reuss, K. Lemuth, Appl. Microbiol. and Biotechnol. 2008, 81, 175-182.
• Biosynthesis of the Vitamin E Compound δ-Tocotrienol in Recombinant Escherichia coli Cells
  C. Albermann, S. Ghanegaonkar, K. Lemuth, T. Vallon, M. Reuss, W. Armbruster, G. A. Sprenger, ChemBioChem 2008, 9, 2524–2533.
• Anchoring effects in a wide binding pocket: The molecular basis of regioselectivity in engineered cytochrome P450 monooxygenase from B. megaterium
  R. J. F. Branco, A. Seifert, M. Budde, V. B. Urlacher, M. J. Ramos, J. Pleiss, Proteins Struct. Funct. Bioinf. 2008, 73, 597–607.
• Cloning, expression and characterisation of CYP102A7, a self-sufficient P450 monooxygenase from Bacillus licheniformis
  M. Dietrich, S. Eiben, C. Asta, T. A. Do, J. Pleiss, V. B. Urlacher, Appl. Microbiol. Biotechnol. 2008, 79, 931–940.
• Mössbauer spectroscopy and nuclear inelastic scattering studies on polynuclear oxo-bridged iron catalyst - first results
  S. Rajagopalan, T. Asthalter, V. Rabe, U. van Bürck, F. E. Wagner, S. Laschat, Hyperfine Interact. 2008, 187, 35–41; Erratum, Hyperfine Interact. 2009, 192, 125–126.
• Monitoring Reaction Intermediates in the FeCl3-Catalyzed Michael Reaction by Nuclear Inelastic Scattering
  T. Asthalter, S. Rajagopalan, Th. Kauf, V. Rabe, J. Christoffers, J. Phys. Chem. A 2008, 112, 11514–11518.
• Nickelpermanganat-Hexahydrat Ni[MnO4]2 • 6 H2O, ein weiterer “Permanganat-Zwilling”.
  Z. Anorg. Allg. Chem. 2008, 634, 2028.
• Comment on “An optimized potential for carbon dioxide” [J. Chem. Phys. 122, 214507 (2005)]
  T. Merker, J. Vrabec, H. Hasse, i> 2008, 129, 087101.
• Set of molecular models based on quantum mechanical ab-initio calculations and thermodynamic data
  B. Eckl, J. Vrabec and H. Hasse, J. Phys. Chem. B 2008, 12710–12721.
• Synthesis, Characterization and Catalytic Properties of the Novel Manganese-Containing Amorphous Mesoporous Material MnTUD-1
  A. Ramanathan, T. Archipov, R. Maheswari, U. Hanefeld, E. Roduner, R. Gläser, J. Phys. Chem. C 2008, 112, 7468–7576.
• Alkaline-Earth Metal Permanganates from Aqueous Solutions: M[MnO4]2 ∙ n H2O (M = Mg, Ca, Sr, Ba; n = 0−6)
  J. M. Bauchert, R. J. Gläser, H. Hasse, Th. Schleid, Z. Kristallogr. 2008, Suppl. 27, 624.
• Platinum species in the pores of NaX, NaY and NaA zeolites studied using EPR, XAS and FTIR spectroscopies
  Y. Akdogan, Ch. Vogt, M. Bauer, H. Bertagnolli, L. Giurgiu, E. Roduner, Phys. Chem. Chem. Phys. 2008, 10, 2952–2963.

• Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd
  K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 2007, 126, 124101.
• Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: application to CHFClI and CDFClI
  S. Heislbetz, P. Schwerdtfeger, G. Rauhut, Mol. Phys. 2007, 105, 1385–1394.
• Configuration selection as a route towards efficient vibrational configuration interaction calculations
  G. Rauhut, J. Chem. Phys. 2007, 127, 184109.
• Coordination Alternatives in Dinuclear Bis(pyridin-2-ylalkyl)-benzylaminecopper(II) Complexes with OH-, RO-,F-, or Cl- Bridges: Experimental Structures and DFT Preferences
  J. Manzur, A. Vega, A.M. García, C. Acuña, M. Sieger, B. Sarkar, M. Niemeyer, F. Lissner, Th. Schleid, W. Kaim, Eur. J. Inorg. Chem. 2007, 5500–5510.
• Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods
  T. Hrenar, H.-J. Werner, G. Rauhut, J. Chem. Phys. 2007, 126, 134108.
• Local correlation methods with a natural localized molecular orbital basis
  R. A. Mata, H.-J. Werner, Mol. Phys. 2007, 105, 2753–2761.
• Laccase initiated oxidative domino reactions for the efficient synthesis of 3,4-dihydro-7,8-dihydroxy-2 H-dibenzofuran-1-ones
  S. Hajdok, H. Leutbecher, G. Greiner, J. Conrad, U. Beifuss, Tetrahedron Lett. 2007, 48, 5073-5076.
• Separation and Identification of Oxidized Terpenoids by Thin-Layer Chromatography
  A. Romankiewicz, A. Busch, S. Laschat, R. D. Schmid, V. B. Urlacher, Anal. Lett. 2007, 40, 1487–1495.
• Oxidation of acyclic monoterpenes by P450 BM-3 monooxygenase: influence of the substrate E/Z-isomerism on enzyme chemo- and regioselectivity
  Y. Watanabe, S. Laschat, M. Budde, O. Affolter, Y. Shimada, V. B. Urlacher, Tetrahedron 2007, 63, 9413–9422.
• X-Ray Absorption Spectroscopy - The Method and its Applications
  M. Bauer, H. Bertagnolli, Bunsen-Magazin 2007, 6, 216–231.
• Cerium-catalyzed oxidative C–C bond forming reactions
  J. Christoffers, T. Werner, M. Rössle, Catal. Today 2007, 121, 22–26.
• The Cytochrome P450 Engineering Database: A navigation and prediction tool for the cytochrome P450 protein family
  M. Fischer, M. Knoll, D. Sirim, F. Wagner, S. Funke, J. Pleiss, Bioinformatics 2007, 23, 2015–2017.
• Hydroxylation of Dodecanoic Acid and (2R,4R,6R,8R)-Tetramethyldecanol on a Preparative Scale using an NADH-Dependent CYP102A1 Mutant
  K. Kühnel, S. M. Maurer, Y. Galeyeva, W. Frey, S. Laschat, V. B. Urlacher, Adv. Synth. Catal. 2007, 349, 1451–1461.
• Magnesiumpermanganat-Hexahydrat Mg[MnO4]2 ∙ 6 H2O und seine Schrägbeziehung zum Lithiumpermanganat-Trihydrat Li[MnO4] ∙ 3 H2O
  J. M. Bauchert, I. Hartenbach, R. J. Gläser, H. Hasse, Th. Schleid, Z. Kristallogr. 2007, Suppl. 25, 93.
• Ruthenium-containing small-pore zeolites for shape-selective catalysis
  S. Altwasser, R. Gläser, J. Weitkamp, Micropor. Mesopor. Mater. 2007, 104, 281–288.

• Large-core vs. small-core pseudopotentials: A case study for Au2
  H. Stoll, Chem. Phys. Lett. 2006, 429, 289–293.
• Calculation of smooth potential energy surfaces using local electron correlation methods
  R. A. Mata, H.-J. Werner, J. Chem. Phys. 2006, 125, 184110.
• High accuracy computation of reaction barriers in enzymes
  F. Claeyssens, J. N. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schütz, S. Thiel, W. Thiel, H.-J. Werner, Angew. Chemie 2006, 118, 7010–7013; Angew. Chem. Int. Ed. 2006, 45, 6856–6859.
• The diketo form of (+)-(1R,4R)-3-benzoylcamphorato
  J. W. Seo, M. Niemeyer, Acta Cryst. 2006, E62, o4850–o4852.
• trans-Bis[(+)-(1R,4R)-3-benzoylcamphorato-κ2O,O’]copper(II)
  J. W. Seo, M. Niemeyer, Acta Cryst. 2006, E62, m1863–m1865.
• Cerium-Catalyzed α-Hydroxylation Reactions of α-Cyclopropyl β-Dicarbonyl Compounds with Molecular Oxygen
  J. Christoffers, T. Kauf, T. Werner, M. Rössle, Eur. J. Org. Chem. 2006, 2601–2608.
• Die orthorhombische Struktur von Zn[MnO4]2 ∙ 6 H2O aus verdrillingten Kristallen
  J. M. Bauchert, R. J. Gläser, H. Hasse, Th. Schleid, Chr. Schneck, S. Strobel, Z. Anorg. Allg. Chem. 2006, 632, 2148.