Prof. Thomas Bally:

List of publications (last few years, inversely chronological):

• Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets
  together with R. Jain and P. R. Rablen
  J. Org. Chem. 74 (2009),4017-4023 (featured paper)
  Download PDF file of paper / Download Supporting Information (pdf file)

• Electronic Structure and Absorption Spectra of Biferrocenyl and Bisfulvalenide Diiron Radical Cations: Detection and Assignment of New Low-Energy Transitions
  together with R. Warratz, H. Aboulfadl, and F. Tuczek
  Chem. Eur. J. 15 (2009),1604-1617
  Download PDF file of paper / Download Supporting Information (pdf file) Download Supporting Information (text file containg cartesian coordinates)

• Photochemical Study on the Reactivity of Tetrasulfur Tetranitride, S4N4
  together with E. A. Pritchina, N. P. Gritsan, and A. V. Zibarev
  Inorg. Chem. 48 (2009),4075-4082
  Download PDF file of paper / Download Supporting Information (pdf file)

• Photochemistry of Reactive Intermediates
  Chimia 61 (2007),645-6749
  Download PDF file of paper

• Ultrafast Spectroscopic and Matrix Isolation Studies of p-Biphenylyl. o-Biphenylyl, and 1-Naphthylnitrenium Cation
  together with Jin Wang. Gotard Burdzinski, Zhendong Zhu, Matthew S. Platz, and Claudio Carra
  J. Am. Chem. Soc. 129 (2007),8380-8388
  Download PDF file of paper / Download Supporting Information (pdf file, 600 kB)

• Mechanistic Aspects of the Oxidative and Reductive Fragmentation of N-Nitrosoamines: A New Method for Generating Nitrenium Cations, Amide Anions and Aminyl Radicals
  together with Krzysztof Piech,Adam Sikora, and Andrzej Marcinek
  J. Am. Chem. Soc. 129 (2007), 3211-3217
  Download PDF file of paper / Download Supporting Information (text file, 15 kB)

• Calculations of the Optical Spectra of Hydrocarbon Radical Cations based on Koopmans' Theorem
  together with Stephen F. Nelsen,* Michael N. Weaver, Koichi Komatsu, and Rajendra Rathore
  J. Phys. Chem. A 111 (2007), 1667-1675
  Download PDF file of paper / Download Supporting Information (MS Word file, 570 kB)

• Matrix Isolation and Computational Study of the Photochemistry of 1,3,2,4-Benzodithiadiazine
  together with Nina P. Gritsan,* Elena A. Pritchina, Alexander Yu. Makarov and Andrey V. Zibarev
  J. Phys. Chem. A111 817 (2007)
  Download PDF file of paper / Download Supporting Information (pdf file, 277 kB) / Download Supporting Information (text file, 16 kB)

• Anthralin: Primary Products of its Redox Reactions
  together with Malgorzata Czerwinska, Adam Sikora, Piotr Szajerski, Jacek Zielonka, Jan Adamus, Andrzej Marcinek.* Krzsztof Piech, and Pawel Bednarek
  J. Org. Chem. 71, 5312-5319 (2006)
  Download PDF file of paper / Download Supporting Information (pdf file) / Download Supporting Information (text file)

• The Dewar Benzene Radical Cation and its Ring-Opening Reaction
  together with Stephan Matzinger and Pawel Bednarek
  J. Am. Chem. Soc. 128, 7828-7834 (2006)
  Download PDF file of paper / Download Supporting Information (pdf file) / Download Supporting Information (text file)

• Experimental and Theoretical Study of 2,6-Difluorophenylnitrene, its Radical Cation, and Their Rearrangement Products in Argon Matrices
  together with Claudio Carra and Rafael Nussbaum
  ChemPhysChem 7,1268-1275 (2006)
  Download PDF file of paper / Download Supporting Information (pdf file) / Download Supporting Information (text file)

• Oxidative Rearrangements of Tricyclic Vinylcyclobutane Derivatives
  together with Juliane Grota, Jochen Mattay, and Krzysztof Piech
  Chem. Eur. J. 12 ,4559-4567 (2006)
  Download PDF file of paper / Download Supporting Information (pdf file) / Download Supporting Information (text file)

• Matrix isolation and computational study of the photochemistry of p-azidoaniline
  together with E. Pritchina and N.P. Gritsan
  Phys. Chem. Chem. Phys. 8, 719-727 (2006)
  Download PDF file of paper / Download Supporting Information (pdf file)

• Radical Cations from Dicyclopropylidenemethane and Its Octamethyl Derivative
  together with Beat Mueller, Fabian Gerson, Xue-Zhi Qin, Malte von Seebach, Sergei I. Kozhushkov, Armin de Meijere Vsevolod I. Borovkov, and Pavel A. Potashov
  J. Phys. Chem. A 110, 1163-1170 (2006)
  Download PDF file of paper / Download Supporting Information (text file)

• Ground State Multiplicity of Acylnitrenes: Computational and Experimental Studies
  together with Elena A. Pritchina and Nina P. Gritsan
  Russ. Chem. Bull. Int. Ed. 54, 525-532 (2005)
  Download PDF file of paper

• The Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates
  Chimia 59, 525-529 (2005)
  Download PDF file of paper

• Role of Conformation and Electronic Structure in the Chemistry of Ground and Excited State o-Pyrazolylphenylnitrene
  together with Claudio Carra and Angelo Albini
  J. Am. Chem. Soc. 127 ,5552-5562 (2005)
  Download PDF file of paper / Download Supporting Information (DFT calculations) / Download Supporting Information (CASSCF calculations) / Download Supporting Information (Figures)

• Radical Cations of a Trimethylenemethane with a Nondegenerate Ground state
  together with Alexander Maltsev, Fabian Gerson, Daniel Frank and Armin de Meijere
  J. Am. Chem. Soc. 127, 1983-1988 (2005)
  Download PDF file of paper / Download Supporting Information (textfile) / Download Supporting Information (PE Spectrum)

• Radical Cations of Phenyl-Substituted Aziridines: What are the Conditions for Ring Opening?
  together with Carsten Gaebert, Jochen Mattay, Marion Toubartz, Steen Steenken and Beat Mueller
  Chem. Eur. J. 11, 1294-1304 (2005)
  Download PDF file of paper

• Rearrangements Concerted with Fragmentation of Cyclopropylmethoxychlorocarbene and Cyclobutoxychlorocarbene in Hydrorcarbon Solvents and Ar Matrices
  together with Robert A. Mosss, Ronald R. Sauers, Fengmei Zheng, Xiaolin Fu and Alexander Maltsev
  J. Am. Chem. Soc. 126 , 8466-8476 (2004)
  Download PDF file of paper / Download Supporting Information (textfile)

• "Matrix Isolation" (Chapter 17 of "Reactive Intermediate Chemistry")
  ed. R. A. Moss, M. S.Platz and M. Jones. John Wiley and Sons, New York, 2004)
  Download PDF file of chapter

• The Rearrangements of Naphthylnitrenes: UV/VIS and IR Spectraof Aziridines, Cyclic Ketenimines, and Cyclic Nitrile Ylides
  together with Alexander Maltsev, Meng-Lin Tsao, Matthew S. Platz, Arvid Kuhn, Micheal Vossswinkel and Curt Wentrup
  J. Am. Chem. Soc. 126 , 237-249 (2004)
  Download PDF file of paper / Download Supporting Information (textfile) / Download Supporting Information (Figures)

• "Electromers" of the Tetramethyleneethane Radical Cation and their Nonexistence in the Octamethyl Derivative: Interplay of Experiment and Theory
  together with Beat Mueller, Fabian Gerson, Armin de Meijere and Malte von Seebach
  J. Am. Chem. Soc. 125, 13776-13783 (2003)
  Download PDF file of paper / Download Supporting Information (textfile) / Download Supporting Information (Figures)

• Matrix isolation, time-resolved IR, and computational study of the photochemistry of benzoyl azide
  together with A. Pritchina, Nina P. Gritsan, Alexander Maltsev, Thomas Bally, Tom Autrey, Yonglin Liu, Yuhong Wangd and John P. Toscano
  Phys. Chem. Chem. Phys. 5 1010-1018 (2003) Download PDF file of paper / Download Supporting Information

• The Fragmentation of Alkoxychlorocarbenes in Hydrocarbon Solvents and in Low Temperature Argon Matrixes
  together with Robert A. Moss, Yan Ma, Fengmei Zheng, and Ronald R. Sauers, Alexander Maltsev, John P. Toscano and Brett M. Showalter.
  J. Phys. Chem. A 106 , 12280-12291 (2002) Download PDF file of paper / Download Supporting Information

• Characterization of Rotameric Mixtures in o-and m-Substituted Benzaldehydes by Matrix Isolation and IR Spectroscopy
  together with P. Bednarek and J. Gebicki
  J. Org. Chem. 67, 1319 (2002) Download PDF file of paper / Download Supporting Information

• Thermoreversible Photocyclization of a Pyrazolotriazole to a Triazasemibullvalene: a Novel Electrocyclic Reaction
  together with C. Carra, T. A. Jenny and A. Albini
  Photochem. Photobiol. Sci. 1, 38 (2002) Download PDF file of paper / Download Supporting Information

• Spiro[4.4]nonatetraene and its Positive and Negative Radical Ions: Molectronic Structure Investigations
  together with E. Haselbach, M. Allan, P. Bednarek, A.-C. Sergenton, A. de Meijere, S. Kozhushkov, M. Piacenza and S. Grimme
  Helv. Chim. Acta 84, 1670 (2001) Download PDF file of paper

• Excited-State Dynamics of Organic Radical Ions in Liquids and in Low-Temperature Matrices
  together with P. Brodard, A. Sarbach, J.-C. Gumy and E. Vauthey
  J. Phys. Chem. A 105, 6594 (2001) Download PDF file of paper

• On the Photoelectron Spectrum of p-Benzoquinone
  together with J. F. Stanton, K. W. Sattelmeyer, J. Gauss, M. Allan, and T. Skalicky
  J. Chem. Phys. 115, 1 (2001) Download PDF file of paper

• Electron-Transfer-Induced Tautomerization in Methylindanones: Electronic Control of the Tunnelling Rate for Enolization
  together with P. Bednarek, Z. Zhu, T. Filipiak, A. Marcinek, and J. Gebicki
  J. Am. Chem. Soc. 123, 2377 (2001). Download PDF file of paper / Download Supporting Information

• Ion Chemistry of anti-o,o'-Dibenzene
  together with K. Schroeter, D. Schroeder, H. Schwarz, G. Devi Reddy, O. Wiest and C. Carra
  Chem. Eur. J. 6, 4422 (2000). Download PDF file of paper

• Cage-delocalised syn-periplanar bishydrazine radical cations and dications
  En route to sigma-bishomoaromatic 4N(2+) systems?
  together with K. Exner, G. Gescheidt, B. Grossmann, J. Heinze, P. Bednarek and H.Prinzbach
  Tetrahedron Lett. 41, 2311 (2000).

• Radical Cations of Perinaphthocyclopropanes and Their Rearrangement Products
  Conditions for the Observation of 1,3-Perinaphthadiyl Radical Cations.
  together with Z. Zhu, J.Wirz, M. Fuelscher and J.-Y. Hasegawa
  J. Chem. Soc. Perkin Trans. 2 2000, 2311. Download PDF file of paper / Download Supporting Information

• Electronic Absorption Spectra of Neutral Pentacene (C22H14) and its Positive and Negative Ions in Ne, Ar, and Kr matrices
  together with T. M. Halasinski, D. M. Hudgins, F. Salama,* and L. Allamandola
  J. Phys. Chem. A 104, 7484-7491 (2000). Download PDF file of paper

• Attempts to Model Neutral Solitons in Polyacetylene by Ab-Initio and Density Functional Methods. The Nature of the Spin Distribution in Polyenyl Radicals
  together with D. A. Hrovat and W. T. Borden
  Phys. Chem. Chem. Phys. 2 3363-3371 (2000). Download Supporting Information / Download PDF file of paper

• Sigma-Homoconjugation in Cyclically Preoriented N4-(Radical) Cations - N………N Bond Lengths > 2 ‰
  together with K. Exner, B. Grossmann, G. Gescheidt, J. Heinze, M.Keller, P. Bednarek and H. Prinzbach*
  Angew. Chem. Int. Ed. Engl. 39, 1455-1458 (2000). Download PDF file of paper

• Spectroscopic Characterization of Matrix Isolated Phenylcarbene and Cycloheptatetraene
  together with S. Matzinger
  J. Phys. Chem. A 104, 3544-3552 (2000). Download Supporting Information / Download PDF file of paper

• Hydrogen Transferred Radical Cations of NADH Model Compounds. II. Sequential Electron-Proton Addition to NAD+.
  together with A. Marcinek, J. Rogowski, J. Adamus, J. Gebicki, and P. Bednarek
  J. Phys. Chem. A 104, 718-723 (2000). Download Supporting Information / Download PDF file of paper

• Hydrogen Transferred Radical Cations of NADH Model Compounds. I. Spontaneous Tautomerization
  together with A. Marcinek, J. Adamus, K. Huben, J. Gebicki, T. Bartczak and P. Bednarek
  J. Am. Chem. Soc. 122, 437-443 (2000). Download Supporting Information / Download PDF file of paper

• The Radical Cation of syn-Tricyclooctadiene and its Rearrangement Products
  together with S. Bernhard, S. Matzinger, J.-L. Roulin, G. N. Sastry, L. Truttmann, Z,. Zhu, A. Marcinek, J. Adamus, R. Kaminski, J. Gebicki, F. Williams, G.-F. Chen, and M. Fuelscher
  Chem. Eur. J. 5, 858-868 (2000). Download Supporting Information / Download PDF file of paper

• The Radical Cation of anti-Tricyclooctadiene and its Rearrangement Products
  together with S. Bernhard, S. Matzinger, L. Truttmann, Z. Zhu, J.-L. Roulin, A. Marcinek, J. Gebicki, F. Williams, G.-F. Chen, H. D. Roth and T. Herbertz
  Chem. Eur. J. 5, 849-857 (2000). Download Supporting Information / Download PDF file of paper

• Pi- and sigma-Diazo Radical Cations: Electronic and Molecular Structure of a Chemical Chameleon
  together with C. Carra, S. Matzinger, L. Truttmann, F. Gerson, R. Schmidlin, M. S. Platz and A. Admasu
  J. Am. Chem. Soc. 121, 7011-7019 (1999). Download Supporting Information / Download PDF file of paper

• Reversible Interconversion Between Singlet and Triplet Naphthyl Carbomethoxy Carbene
  together with Z. Zhu, L. L. Stracener and R. J. McMahon
  J. Am. Chem. Soc. 121, 2863-2874 (1999). Download PDF file of paper / Download Supporting Information

• Ring-Opening Reaction of Cyclobutene Radical Cation: Effect of Solvent on Competing Pathways
  together with V. Barone, N. Rega, and G. Narahari Sastry
  J. Phys.Chem. A 102 (1998), 217. Download PDF file of paper

• The C4H6+. Potential Energy Surface 2: The Reaction of Ethylene Radical Cation with Acetylene.
  together with G. Narahari Sastry, Vojtech Hrouda, Marek Ingr, and Petr Carsky
  J. Phys.Chem. A 102 (1998), 9297. Download Supporting Information / Download PDF file of paper

• The C4H6+. Potential Energy Surface 1: The Ring Opening Reaction of Cyclobutene Radical Cation and Related Rearrangements.
  together with G. Narahari Sastry, Vojtech Hrouda and Petr Carsky
  J. Am. Chem. Soc. 120 (1998), 9323. Download Supporting Information / Download PDF file of paper

• Calculations on Open-Shell Molecules: A Beginner's Guide
  together with Weston T. Borden
  Rev. Comput. Chem. 13 (1998), 1-97.
  Download PDF file of chapter (5 MB!)

• Electronic Structure of the Naphthalene Radical Cation and Some Simple Alkylated Derivatives
  together with Zhendong Zhu, Claudio Carra, and Markus P. Fuelscher
  J. Chem. Soc. Perkin Trans. 2 1998, 1759. Download Supporting Information / Download PDF file of paper

• Generation and Identification of 1,4-Perinaphthadiyl Radical Cation - First Observation of the Electronic Absorption Spectrum o f an Ionized Diradical
  together with Zhendong Zhu, Jakob Wirz, and Markus P. Fuelscher
  J. Chem. Soc. Perkin Trans. 2 1998, 1083. Download Supporting Information / Download PDF file of paper

• Spontaneous Hydrogen Atom Transfer on Ionization: Characterization of Enol Radical Cations in Cryogenic Matrices
  together with J. Gebicki
  Acc. Chem. Res. 30, 477 (1997). Download PDF file of paper

• Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
  together with G. Narahari Sastry
  J. Phys. Chem. A 101, 7923 (1997). Download PDF file of paper

• Isomerizations of C8H8 Radical Cations: Experiments and Calculations in Synergy
  together with Leo Truttmann and Ffrancon Williams
  J. Mol. Struct. (THEOCHEM) 398-399, 255 (1997).

• The C4H4+. Potential Energy Surface. 3. The Reaction of Acetylene with Its Radical Cation.
  together with Vojtech Hrouda and Martina Roeselova
  J. Phys. Chem. A 101, 3925 (1997). Download PDF file of paper

• The C4H4+. Potential Energy Surface. 2. The Jahn-Teller Stabilization of Ionized Tetrahedrane and Its Rearrangement to Cyclobut adiene Radical Cation.
  together with Vojtech Hrouda, Petr Cársky and Pavel Jungwirth J. Phys. Chem. A 101, 3918 (1997). Download PDF file of paper

• X-ray-Induced Transformatin of o-Vinylbenzaldehyde and 2-Methylcyclobutenone to and o-Quinoid Ketene and Its Radical Cation.
  together with Krzysztof Huben, Zhendong Zhu and Jerzy Gebicki
  J. Am. Chem. Soc. 119, 2825 (1997). Download PDF file of paper

• Pentalene: Formation, Electronic and Vibrational Structure
  together with Chenyong Chai, Markus Neueschwander and Zhendong Zhu
  J. Am. Chem. Soc. 119, 1869 (1997). Download PDF file of paper

• The C7H6 Potential Energy Surface Revisited: Relative Energies and IR Assignment
  together with Stephan Matzinger, Eric. V Patterson and Robert J. McMahon
  J. Am. Chem. Soc. 118, 1535 (1996). Download PDF file of paper

• Radical Cation of 1,3-Butadiene: Resonance Raman Spectrum of Deuterated Derivatives and Improved Force Field
  together with Tamás Keszthelyi, Robert Wilbrandt and Jean-Luc Roulin
  J. Phys. Chem. 100, 16850 (1996). Download PDF file of paper

• Electronic Structure and Photochemical Interconversions of Dihydropentalene Radical Cations
  together with Leo Truttmann, Jih Tzong Wang and Ffrancon Williams
  J. Am. Chem. Soc. 117, 7923 (1995).

• Electronic and Vibrational Structure and Scaled Density Functional Force Field of Cyclopentadiene and Its Radical Cation
  together with Leo Truttmann and Knut R. Asmis
  J. Phys. Chem. 99, 17844 (1995).

• Matrix Spectroscopy of 2-Adamantylidene, a Dialkylcarbene with Singlet Ground State
  together with Stephan Matzinger, Leo Truttmann, Matthew S. Platz and Scott Morgan
  Angew. Chem. Int. Ed. Engl. 33, 1964 (1994).

• Properties of Organic Radical Cations in Rigid Media
  Chimia 48, 378 (1994). Download (scanned) PDF file of paper

• Diphenyl Carbene Cation: Electronic and Molecular Structure
  together with S. Matzinger, L. Truttmann, M. S. Platz, A. Admasu, F. Gerson, A. Arnold and R. Schmidlin
  J. Am. Chem. Soc. 115, 7007 (1993).

• How Does Ionization Affect Chemical Bonding: IR Spectra and SQM Force Field of Butadiene Radical Cation
  together with W. Tang and X.-Z. Zhang
  J. Phys. Chem. 97, 4373 (1993).

• Photochemisry and Radiation Chemistry of Benzocyclobutenone: Formation of an o-quinoid Ketene and its Radical Cation
  together with J. Michalak
  J. Photochem. Photobiol. A: Chem. 69, 185 (1992).

• Stable Polarons in Polyacetylene Oligomers: Optical Spectra of Long Polyene Radical Cations
  together with K. Roth, W. Tang, R. Schrock, K. Knoll and L. Y. Park
  J. Am. Chem. Soc. 114, 2440 (1992).

• Novel Photochemical Reactions of C8H10 Radical Cations
  together with Y. Fujisaka, M. Makino, J. Takahashi, T. Shida, K. Roth and R. Straub
  J. Phys. Chem. 96, 2205 (1992).

• Electronic Structure, Spectroscopy and Photochemistry of Organic Radical Cations
  In: "Ionic Molecular Systems", A. Lund & M. Shiotani, eds, Kluwer, Dordrecht (1991)