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Microsoft word - publi03_e2.doc

PUBLICATIONS

43) E. Kogut, A. Zeller, T.H. Warren*, T. Strassner*, Structure and Dynamics of Neutral β-
Agostic Nickel-Alkyls A Combined Experimental and Theoretical Study', submitted. 42) L.D. McPherson, M. Drees, S.I. Khan, T. Strassner*, M.M. Abu-Omar*, 'Multielectron Atom Transfer Reactions of Perchlorate and Other Substrates Catalyzed by Rhenium Oxazoline and Thiazoline Complexes: Reaction Kinetics, Mechanism, and Density Functional Theory Calculations', submitted. 41) T. Strassner*, M. Muehlhofer, A. Zeller, W.A. Herrmann, 'High Yield Direct Catalytic Conversion of Methane to Methanol with Oxygen', in preparation. 40) T. Strassner*, M. Drees, 'Rutheniumtetroxide Oxidation of Alkenes – A Density Functional 39) T. Strassner*, M. Muehlhofer, 1,1’-Dimethyl-3,3’-methylendiimidazolin-2,2’-diyliden- palladium(II)-dibromid', Acta Cryst. E, in press. 38) T. Bach*, B. Grosch, T. Strassner, E. Herdtweck, 'Enantioselective [6π]-Photocyclization of an Acrylanilide Mediated by a Chrial Host. The Interplay between Enantioselective Ring
Closure and Enantioselective Protonation', J. Org. Chem., 68(3), 1107-1116 (2003).
37) A. Zeller, T. Strassner*, 'Structural Characterization and a new One-pot Synthesis of trans- Bis(triphenylphosphine)phenylchloronickel(II)', Eur. J. Inorg. Chem., 9, 1802-1806 (2003).
36) T. Strassner*, 'Mechanistic Density Functional Theory Study of the Aminohydroxylation of 35) M. Drees, T. Strassner*, 'A DFT Study of the Chromylchloride Oxidation of Alkenes. The first example of a [2+2] mechanism ?', submitted. 34) M. Busold, T. Strassner*, 'A Density Functional Theory Study on the Mechanism of the Permanganate Oxidation of Substituted Alkynes', submitted. 33) M. Mühlhofer, T. Strassner*, E. Herdtweck, W.A. Herrmann, 'Synthesis and Structural Charakterisation of Novel Bridged Platinum(II)-Biscarbene Complexes', J. Organomet.
Chem.
, 660, 121-126 (2002).
32) A. Zeller, T. Strassner*, 'Inverse Kinetic Isotope Effects of Late Transition Metal Polymerization Catalysts - a DFT study', Organometallics, 21(23), 4950-4954 (2002).
31) M. Drees, L. Kleiber, M. Weimer, T. Strassner*, 'A Computational Study of the Stereoselective Decarboxylation in the Synthesis of Naproxen', Eur. J. Org. Chem., 2405 (2002). 30) T. Strassner*, M. Mühlhofer, W.A. Herrmann, 'CH-activation by N-heterocyclic Carbenes: 1. New Catalyst Systems for the Catalytic Conversion of Methane to Methanol', Angew.
Chemie, Int. Ed. Engl.
, 41, 1745-1747 (2002).
29) T. Strassner*, 'CH-activation by N-heterocyclic Carbenes: 2. The Thermochemistry of the Catalytic Methane Conversion to Methanol, a DFT Study', in preparation. 28) T. Strassner*, 'Computational Organometallic Chemistry - Book Review', Angew. Chemie, Int. Ed. Engl., 40(23), 4508-4510 (2002).
27) T. Strassner*, 'CH-activation by d0 Metal-Oxo Compounds -A DFT Study', in preparation. 26) T. Strassner*, M. Muehlhofer, S. Grasser, 'Isolation of a Stable Cr(V) Intermediate in the Oxidation of Aryl-Substituted Alkenes by Chromylchloride', J. Organomet. Chem, 641,
121-125 (2002).
25) J.P. Collman*, L.M. Slaughter, T.A. Eberspacher, T. Strassner*, J.I. Braumann, 'The Mechanism of Dihydrogen Cleavage by High-Valent Metal Oxo Compounds: Experimental
and Computational Studies', Inorg. Chem., 40, 6272-6280 (2001).
24) T. Strassner*, M. Busold, H. Radrich, 'FFGenerAtor 2.0 - an Automated Tool for the Generation of MM3 Force Field Parameters', J.Mol. Model., 7, 374-377 (2001).
23) T. Strassner*, M. Busold, W.A. Herrmann 'MM3 Parametrization of Four- and Fivecoordinated Rhenium Complexes by a Genetic Algorithm – Which Factors influence
the Optimization Performance ?', J. Comput. Chem., 23, 282-290 (2002).
22) T. Strassner*, A-M. Omar, 'A Theoretical Investigation on the Bonding and Stereo- chemistry in Re(O)Cl3LL' and Re(O)Cl3L2 Complexes: Relevance to Catalytic Activity of Molecular Rhenium(V) Oxotransferases', in preparation. 21) A. Zeller, E. Herdtweck, T. Strassner*, 'Dichlorobis(triphenylphosphine oxide) zinc (II) tetrahydrofurane disolvate, Acta Cryst. E57, m480-m482 (2001).
20) H. Bock*, T. Strassner*, E. Heigel, C. Näther, 'Single Benzene Molecules in a Phenyl- dominated Crystal Lattice: Crystallization, Structure Determination and MP2 Calculations', submitted. 19) C.E. Cannizzaro, T. Strassner, K.N. Houk*, 'The Origin of 1,4-Asymmetric Induction in the Additions of Chiral Alcohols to Ketenes', J. Am. Chem. Soc., 123, 2668-2669 (2001).
18) T. Strassner*, M. Busold, 'A Density Functional Theory Study on the Mechanism of Permanganate Oxidations of Substituted Alkenes', J. Org. Chem., 66, 672-676 (2001).
17) T. Strassner*, K.N. Houk*, 'Mechanism of Permanganate Oxidation of Alkanes: Hydrogen Abstraction and Oxygen "Rebound" ', J. Am. Chem. Soc. 122, 7821-7822 (2000).
16) T. Strassner, A. Weitz, J. Rose, F. Wudl, K.N. Houk, 'Toward ferromagnetic Material: Prediction of a Triplet Ground State for Heteroatomic Polyacenes, Chem. Phys. Lett. 321,
N5-6:459-462 (2000).
15) P.-O. Norrby*, T. Rasmussen, J. Haller, T. Strassner, K.N. Houk, 'Rationalizing the Selectivity in the Osmium-Catalyzed Asymmetric Dihydroxylation by QM-guided
Molecular Mechanics', J. Am. Chem. Soc. 121, 10186-10192 (1999).
14) T. Strassner, K.N. Houk*, 'Predictions of Geometries and Multiplicities of the Manganese- oxo Intermediates in the Jacobsen Epoxidation', Org. Letters 1, 419-421 (1999).
13) F. Wudl*, P.A. Koutentis, A. Weitz, B. Ma, T. Strassner, K.N. Houk, S.I. Khan, 'Polyaza- acenes: new tricks for old dogs', Pure and Appl. Chem., 71, 295-302 (1999).
12) K.N. Houk*, T. Strassner*, 'Establishing the (3+2) Mechanism for the Permanganate Oxi- dation of Alkenes by Theory and Kinetic Isotope Effekts', J. Org. Chem. 64, 800-802
(1999).
11) K. Hutchinson, G. Srdanov, R. Hicks, H. Yu, F. Wudl, T. Strassner, M. Nendel, K.N. Houk, 'Tetraphenylhexaazaanthracene: A Case for Dominance of Cyanine Ion Stabilization
Overwhelming 16 π–e- Anti-aromaricity', J. Am. Chem. Soc., 120, 2989-2990 (1998).
10) A.J. DelMonte, J. Haller, K.N. Houk*, K.B. Sharpless, D.A. Singleton, T. Strassner, A.A. Thomas, 'Experimental and Theoretical Kinetic Isotope Effects for Asymmetric
Dihydroxylation. Evidence Supporting a Rate-Limiting [3+2] Cycloaddition', J. Am. Chem.
Soc.
, 119, 9907-9908 (1997).
9) J. Haller, T. Strassner, K.N. Houk*, 'Models for Stereoselective Additions to Chiral Allylic Ethers: Osmium Tetroxide Bis-Hydroxylations', J. Am. Chem. Soc., 119, 8031-8034 (1997).
8) T. Strassner*, 'Diphenylmethane and Diphenylether - Experimental Conformations and Torsional Surfaces Calculated with AM1, MNDO, PM3 and Density Functional Theory
(Becke3LYP)', Can. J. Chem., 75, 1011-1022 (1997). (Cover)

7) T. Strassner*, C. Rauwolf, 'Modeling of Self-Organizing Systems', J. Mol. Mod., 3, 1-16
6) J. Fabian*, T. Strassner, 'Molecular Structure and Electronic Excitation of Acyclic and Cyclic Sulfur Diimides - a Theoretical Study at the DFT- and Post-HF-level', J. Phys. Org.
Chem.
10, 33-41 (1997).
5) T. Strassner*, 'Ab initio and Molecular Mechanics Calculations of various Substituted Ureas - Rotational Barriers and a new Parametrization for Ureas', J. Mol. Mod., 2, 217-226
(1996).
4) M. Feigel*, T. Strassner, J. Manero, E. Weckert, 'Structure of 4,4'-Bis[N-(2,4,6-trimethyl) benzenesulfonamide]diphenylmethane', Acta Crystallographica, Section C, C52, 2303-
2305 (1996).
3) T. Strassner*, 'Conformational Analysis of Charged and Uncharged Oligothiophenes', J. Mol. Mod., 1, 79-80 (1995).
2) M. Feigel*, T. Strassner, 'New Forcefield Parameters for Ureas derived by ab initio Calculations', J. Mol. Graph., 12, 59-61 (1994).
1) M. Feigel*, T. Strassner, 'A semiempirical AM1, MNDO and PM3 study of the Rotational Barriers of various Ureas, Thioureas, Amides and Thioamides', J. Mol. Structure, 283, 33-
48 (1993).

PATENTS

Catalysts and Processes for the partial oxidation of alkanes, Ger. Offen (2003), DP 101 51 660.6.
Processes for the oxidation of methane to methanol via methanolic esters, DP 103 05 377.8

BOOK CONTRIBUTIONS

K.N. Houk, J. Liu, T. Strassner, 'Transition State Modeling of Asymmetric Epoxidation
Catalysts', ACS Symposium Series 721, 33-48 (1999). T. Strassner, 'Catalysis from A to Z', Wiley-VCH, Ed. B. Cornils, W.A. Herrmann, R. Schlögl, T. Strassner, 'Applied Homogeneous Catalysis with Organometallic Compounds', Wiley-VCH, Ed. B. Cornils, W.A. Herrmann, 700-712 und 737-740 (2002). T. Strassner, 'Computational Modelling of Homogeneous Catalysis', Kluwer, Ed. F. Maseras, A. T. Strassner, 'Advances in Physical Organic Chemistry', Academic Press, Ed. T. Tidwell, J.P. 1. "The Asymmetric Dihydroxylation: Experimental and Theoretical Kinetic Isotope Effects", 2. "Aufklärung von Reaktionsmechanismen metallorganischer Verbindungen mit modernen theoretischen Methoden", 17.06.98, Technische Universität Dresden 3. "Investigating the Reaction Mechanisms of Metal-Organic Compounds with Modern Theoretical Methods", 09.09.98, United Catalysts, Louisville, Kentucky, USA 4. "Oxidation of Alkenes with Chromylchloride", 15.09.99, Symposium für theoretische Chemie 5. "Computerchemie - Anwendungen der Quantenchemie in der Praxis", 25.11.99, 6. "DFT-Rechnungen und Isotopeneffekte metallorganischer Verbindungen", 13.01.2000, Max- Planck-Institut für Kohlenforschung, Mülheim 7. "Permanganate: A DFT study on the Oxidation Mechanism", 21.08.2000, ORGN-279, ACS 8. "DFT-Study of Hydrogen Abstraction Reactions", 22.8.2000, INOR-333, ACS Meeting, 9. "Quantenchemische Untersuchung der Reaktionsmechanismen metallorganischer Verbindungen", 25.01.2001, Universität Essen, Berufungsvortrag
10. "Mechanistische Untersuchungen zur Oxidation von Mehrfachbindungen - Eine Kombination von Quantenchemie und kinetischen Isotopeneffekten", 31.01.2001, Ludwigs- 11. "Untersuchung metallorganischer Reaktionsmechanismen mittels kinetischer Isotopen- effekte und quantenchemischer Rechnungen", 21.03.2001, Chemiedozententagung Leipzig 12. "DFT Calculations on the Oxidation of Alk(*)nes (* = a,e,y) and Dihydrogen by Metal-Oxo Compounds. Kinetic Isotope Effects connecting Theory and Experiment", 27.03.2001, Stanford 13. "Permanganate: A DFT Study on the Oxidation Mechanism", 03.04.2001, COMP-136, ACS 14. "Investigation of the Performance and Optimal Composition of a Genetic Algorithm for the Parametrization of the MM3 Forcefield", 03.04.2001, COMP-029, ACS Meeting, San Diego, CA 15. "C-H Activation by d0 Transition Metal-Oxo Compounds", 05.04.2001, INOR-725, ACS 16. "Mechanistische Untersuchungen zur Oxidation von Alk(*)nen (* = a,e,i) und Wasserstoff durch Metall-Oxo-Verbindungen. Kinetische Isotopeneffekte als Brücke zwischen Experiment und Theorie", 20.04.2001, Dresden, Berufungsvortrag
17. "d0-Metall-Oxo-Verbindungen als Radikale?", 29.06.2001, Friedrich-Alexander-Universität 18. "Untersuchung metallorganischer Reaktionsmechanismen mittels kinetischer Isotopen- effekte und quantenchemischer Rechnungen", 28.09.2001, GdCh-Hauptversammlung Würzburg 19. "Mechanistische Studien mittels Quantenchemie und NMR- Spektroskopie", 19.11.2001, 20. "Mechanistische Untersuchungen zur Oxidation von Alk(*)nen(*=a,e,i) und Wasserstoff durch Metall-Oxo Verbindungen", 05.03.2002, Technische Universität Berlin 21. "CH-Aktivierung von Methan", 11.03.2002, Chemiedozententagung Köln 22. "Investigation of Reaction Mechanisms by Calculated Kinetic Isotope Effects", 07.04.2002, ORGN-014, ACS Meeting, Orlando, FL (USA) 23. "Stereoselective Synthesis of Naproxen – which Factors determine the Stereochemistry?" , 07.04.2002, ORGN-015, ACS Meeting, Orlando, FL (USA) 24. "Methane Activation by Palladium(II)-biscarbene Complexes", 10.04.2002, INOR-348, ACS 25. "What is the Active Chromium Species in the Alk(a/e)ne Oxidation?", 10.04.2002, INOR- 26. "Inverse Kinetic Isotope Effect of a Late Transition Metal Polymerization Catalyst - Investigation by DFT-Calculations", 10.04.2002, INOR-377, ACS Meeting, Orlando, FL (USA) 27. "Oxidation Reactions by Metal-Oxo Compounds", 11.04.2002, INOR-499, ACS Meeting, 28. Theoretical Inorganic Chemistry Session Chair, 11.04.2002, ACS Meeting, Orlando, FL 29. "Aktivierung und Oxidation von Kohlenwasserstoffen", 13.05.2002, Universität Marburg 30. "Quantenchemische Rechnungen auf der pSeries 690 - ein Erfahrungsbericht", 17.5.2002, 31. "Rhenium-Oxo-Transferases - Mechanisms and Quantum Chemistry", 13.02.2003, University of California, Los Angeles. 32. "Optimization of Forcefield Parameters by Genetic Algorithms", 04.03.2003, University of 33. "CH-Aktivierung von Methan", 18.03.2003, Chemiedozententagung Chemnitz 34. " Evaluation of reaction mechanisms by combining DFT calculations and kinetic isotope effects", 23.06.2003, Isotopeneffekt Konferenz, Uppsala, Schweden 35. "Katalyse, Reaktionsmechanismen und Quantenchemie", 07.07.2003, Universität Hamburg 36. “Methane Activation: Experiment and Theory”, 10.09.2003, ACS Meeting, New York, NY 37. "Quantenchemische Rechnungen auf dem Linux-Cluster - ein Erfahrungsbericht", 25.09.2003, Bayerische Akademie der Wissenschaften scheduled:
38. Universität Oldenburg, WS 2003/2004 39. "Methan → Methanol: Katalyse, Reaktionsmechanismen und Quantenchemie", 20.01.2004, 40. "Homogeneous Catalytic Methane Oxidation", 12.02.2004, Georgetown University, 41. "Homogeneous Catalytic Methane Oxidation", 26.02.2004, University of California, Los POSTER PRESENTATIONS

'Inverse kinetic isotope effect (KIE) of a late transition metal polymerization catalyst - a DFT study', ACS Symposium, New York City, NY (USA), INOR-456, September 2003 13) 'Chromyl chloride, a DFT study of the Étard reaction', ACS Symposium, New York City, 12) 'Bis(triphenylphosphine)phenylnickel(II)chloride', ACS Symposium, Orlando, FL (USA), 'FFGenerAtor 2.0', ACS Symposium, Orlando, FL (USA), COMP-188, April 2002. 10) 'C-H Abstraction Reactions of Chromylchloride', ACS Symposium, San Diego, CA 'Chromylchloride Oxidations of Alkenes: Stable Cr(V) Intermediates', ACS Symposium, San Diego, CA (USA), INOR-208, April 2001. 'MM3-Parametrization of Rhenium Compounds using a Genetic Algorithm', ACS Symposium, San Diego, CA (USA), COMP-182, April 2001. 'C-H Abstraction Reactions of Chromylchloride', GRC Konferenz 'Inorganic Reaction Mechanisms', Ventura, CA (USA), März 2001. 'Permanganate: A DFT-Study on the Oxidation Mechanism', CIC-II Konferenz, College 'Oxidation of Alkenes by Chromylchloride - New Insight into the Reaction Mechanism', 'Theoretical Investigations of Reaction Mechanisms of Alkene Oxidations. The Sharpless Asymmetric Aminohydroxylation', Density Functional Theory Workshop, Laguna Beach, F. Wudl, P.A. Koutentis, B. Ma, A. Weitz, K.N. Houk, T. Strassner, 'Heteropolyacenes: Old Dogs and New Tricks', ISNA-9, Hongkong, August 1998. 'A semiempirical Description of the Complete Torsional Surfaces of Aryl-X-Aryl Compounds', Molecular Modeling Workshop, Darmstadt, Mai 1993. 1) '4,4'-Diphenylmethanediisocyanate, an unusual Compound to Synthesize Macrocycles', 17. Internationales Symposium Macrocyclic Chemistry, Provo, UT (USA), August 1992.

Source: http://aci.anorg.chemie.tu-muenchen.de/strassner/eng/publi_strassner_eng.pdf

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