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)
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- 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
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- 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
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- Photochemistry of Reactive Intermediates
Chimia 61 (2007),645-6749
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- 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
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- 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
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- 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
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- 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)
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- 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)
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- 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)
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- 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)
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- Oxidative Rearrangements of Tricyclic Vinylcyclobutane Derivatives
together with Juliane Grota, Jochen Mattay, and Krzysztof Piech
Chem. Eur. J. 12 ,4559-4567 (2006)
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- 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)
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- 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)
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- 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)
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- The Interplay and Synergism of Experiment and Quantum Chemistry in Research on Reactive Intermediates
Chimia 59, 525-529 (2005)
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- 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)
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- 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)
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- 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)
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- 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)
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- "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)
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- 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)
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- "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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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)
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- 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).
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- 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).
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- 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.
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- 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).
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- 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).
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- 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).
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- Spectroscopic Characterization of Matrix Isolated Phenylcarbene and Cycloheptatetraene
together with S. Matzinger
J. Phys. Chem. A 104, 3544-3552 (2000).
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- 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).
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- 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).
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- 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).
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- 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).
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- 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).
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- 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).
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- 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.
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- 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.
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- 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.
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- Calculations on Open-Shell Molecules: A Beginner's Guide
together with Weston T. Borden
Rev. Comput. Chem. 13 (1998), 1-97.
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- 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.
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- 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.
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- Spontaneous Hydrogen Atom Transfer on Ionization: Characterization of Enol Radical Cations in Cryogenic Matrices
together with J. Gebicki
Acc. Chem. Res. 30, 477 (1997).
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- Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
together with G. Narahari Sastry
J. Phys. Chem. A 101, 7923 (1997).
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- 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).
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- 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).
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- 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).
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- Pentalene: Formation, Electronic and Vibrational Structure
together with Chenyong Chai, Markus Neueschwander and Zhendong Zhu
J. Am. Chem. Soc. 119, 1869 (1997).
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- 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).
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- 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).
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- 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).
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- 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)
updated March 19, 2007 (TB)