Stefan
Schmatz' Publication List
1994
- Large-scale ab initio calculations for C3,
M. Mladenovic, S. Schmatz
and P. Botschwina,
J. Chem. Phys. 101, 5891 (1994).
1995
- A theoretical investigation of four electronic
states of C6- and the ground state of C6,
S. Schmatz and P. Botschwina,
Chem. Phys. Lett.
235, 5 (1995).
- Quantum-chemical investigations of small
molecular anions,
P. Botschwina, S.
Seeger, M. Mladenovic, B. Schulz, M. Horn, S. Schmatz, J. Flügge and R.
Oswald,
Int. Rev. Phys. Chem. 14, 169 (1995).
- Coupled-cluster calculations for linear C8-
X˜2Pig X˜3Sigma-g,
S. Schmatz and P. Botschwina,
Chem. Phys. Lett. 245, 136 (1995).
- Large-scale coupled cluster calculations for the
linear carbon anions C3-, C4-,
C7- and C10-,
S. Schmatz and P. Botschwina,
Int. J. Mass Spectr.
Ion
Proc. 149/150,
621 (1995).
1996
- Introduction and application of ab initio calculations,
P. Botschwina and S. Schmatz,
in: T. Baer, C. Y. Ng and I. Powis (Eds.), The Structure, Energetics
and Dynamics of Organic Ions, Wiley Series in Chemistry and
Physics (1996).
1997
- Intramolecular dynamics and density of states for HN2+,
S. Schmatz and M. Mladenovic,
Ber. Bunsenges. Phys.
Chem.101,
372 (1997) [special issue 'Unimolecular Reaction
Dynamics'].
- Globale
Potentialhyperflächen und genaue Schwingungszustandsdichten am Beispiel
der Kationen HN2+ und HCO+
(Dissertation),
S.
Schmatz,
Cuvillier, Göttingen 1997 (ISBN 3-89588-801-X)
- Coupled cluster calculations for three low-lying
doublet states of linear C10-,
P. Botschwina and S. Schmatz,
Chem. Phys. 225, 131 (1997).
1998
- Theoretical study of the rovibrational
energy spectrum and the numbers and densities of bound vibrational
states for the system HCO+ - HOC+,
M. Mladenovic and S. Schmatz,
J. Chem. Phys. 109, 4456 (1998).
- Quantum dynamics on SN2 reactions:
Influence of azimuthal rotations,
S. Schmatz and D. C.
Clary,
J. Chem. Phys. 109, 8200 (1998).
1999
- Quantum-mechanical study of the resonances of the
SN2 reaction Cl- + CH3Cl
-> ClCH3 + Cl-,
M. I. Hernandez, J. Campos-Martinez, P.
Villarreal, S. Schmatz and D. C. Clary,
Phys. Chem. Chem. Phys.
1, 1197
(1999).
- Quantum scattering calculations on the SN2
reaction Cl- + CH3Br ->
ClCH3 + Br-,
S. Schmatz and D. C.
Clary,
J. Chem. Phys. 110, 9483 (1999).
2000
- Photophysical characteristics of directly linked pyrene-dimethylaniline derivatives,
S. Techert, S. Schmatz, A. Wiessner and H. Staerk,
J. Phys. Chem. A , 104, 5700 (2000).
- Coupled cluster calculations for the SN2
reaction Cl- + CH3Br ->
ClCH3 + Br-,
S. Schmatz, P. Botschwina and H. Stoll,
Int. J. Mass Spectrom.
Ion
Proc. 201, 277 (2000).
- Theoretical investigations of free radicals and
negative molecular ions and their calculated photoelectron spectra,
P. Botschwina, M. Horn,
R. Oswald and S. Schmatz,
J. Electr.
Spectr., 108 , 109 (2000).
- Quantum dynamics of SN2 reactions on CCSD(T) potential energy surfaces: Cl-
+ CH3Cl and Cl- + CH3Br,
S. Schmatz,
Chem. Phys. Lett.
330
, 188
(2000).
- Quantum Dynamics of gas-phase SN2
reactions,
S. Schmatz and D.C. Clary,
in: A. Lagana, A. Riganelli
(Eds.), Reaction and Molecular
Dynamics. [Proceedings of the European School on
Computational Chemistry, Perugia, Italy, July (1999).] Lecture Notes in Chemistry 75,
Springer, pp. 299 (2000).
2001
- Silyl group insertion into the N-N bond: Experimental
and quantum chemical results,
E. Gellermann, U. Klingebiel, M. Noltemeyer
and S. Schmatz,
J. Am. Chem. Soc. 123 , 378 (2001).
- Symmetry specificity in the unimolecular
decay of the Cl-... CH3Cl
complex: Two-mode quantum calculations on a coupled-cluster [CCSD(T)]
potential energy surface,
S. Schmatz, P. Botschwina, J. Hauschildt
and R. Schinke,
J. Chem. Phys. 114 , 5233 (2001).
- Formation of (SiN2SiC)-five-membered rings by intramolecular
insertion of Si-N: A quantum chemical study,
S. Schmatz,
J. Phys. Chem. A 105 , 3875 (2001).
- Unimolecular decay of the [ClCH3 ... Cl]- complex: Influence of symmetry
breaking,
J. Hauschildt, S. Schmatz, R. Schinke and P. Botschwina,
Phys. Chem. Chem. Phys. 3 , 2275 (2001).
- Numbers and densities of states from an efficient
approach to phase space integration,
G. Taubmann and S. Schmatz,
Phys. Chem. Chem. Phys. 3 , 2296 (2001).
- Time-resolved fluorescence quenching and solvatochromy of directly linked pyrene-DMA
derivatives in alcoholic solution,
S. Techert, A. Wiessner, S. Schmatz and H. Staerk,
J. Phys. Chem. B 105 , 7579 (2001).
- Theoretical investigations of proton-bound
cluster ions,
P. Botschwina, T. Dutoi, M. Mladenovic, R.
Oswald, S. Schmatz and H. Stoll,
Faraday Discuss. 118, 433 (2001).
- Cyclisation and isomerisation mechanisms
in silylhydrazine chemistry,
U. Klingebiel, S. Schmatz, E. Gellermann, C. Drost and M. Noltemeyer,
Monatshefte fur Chemie
(Chemical Monthly) 132
, 1105 (2001).
- Silylhydrazines and dimeric N,N'-Dilithium-N,N'-bis(silyl)hydrazides - Syntheses, Reactions, Isomerisations
-,
E. Gellermann, U. Klingebiel, T. Pape, F. Dall'Antonia, T.R. Schneider and S. Schmatz,
Z. Anorg.
Allg. Chem. 2001, 2581 (2001).
2002
28. Unimolecular rearrangement reactions in silylpyrazolones -
A theoretical approach,
S. Schmatz,
Organometallics 21, 864 (2002).
Published January 31, 2002.
- Thermal isomerisation
of tris(silyl)hydroxylamines to silyldisiloxanes
- Experimental and quantum chemical results,
S. Schmatz, F. Diedrich, C. Ebker and U. Klingebiel,
Eur. J. Inorg.
Chem. 2002,
876 (2002).
- Relaxation dynamics of deuterated
formyl and isoformyl cations,
R. Wester, U. Hechtfischer, L. Knoll, M. Lange, J. Levin, M. Scheffel, D. Schwalm, A.
Wolf, A. Baer, Z. Vager, D. Zajfman,
M. Mladenovic and S. Schmatz,
J. Chem. Phys. , 116, 7000 (2002).
- On the possibility of the observation of
time-resolved X-ray diffraction of large-amplitude motion in the liquid
phase,
S. Techert and S. Schmatz,
Z. Phys. Chem. 216, 575 (2002) [special
edition in honor of Professor J. Troe].
- Resonances in SN2 reactions: Two-mode
quantum calculations for Cl-+ CH3Br
on a coupled-cluster potential energy surface,
S. Schmatz, P. Botschwina, J. Hauschildt
and R. Schinke,
J. Chem. Phys. 117, 9710 (2002).
- Long-range effects in the density of loosely
bound states of ion-dipole systems: The SN2 complex Cl- ... CH3Cl,
A. Delon,
S. Heiliette and S. Schmatz,
Phys. Chem. Chem. Phys. 4, 6006 (2002).
34. Structure and
rearrangement reactions of bis(organylsilyl)organylstannylhydroxylamines: A joint theoretical /
experimental study,
S. Schmatz, C. Ebker, T. Labahn, H. Stoll and U.
Klingebiel,
Organometallics
22, 490 (2003).
Published December 28 2002.
2003
- Ultrafast decarboxylation of
organic peroxides in solution: Interplay of different experimental
approaches and theoretical modelling,
B. Abel. J. Assmann, M.
Buback, M. Kling, S. Schmatz
and J. Schroeder,
Angew. Chem. 115, 311 (2003);
Angew. Chem. Int. Ed. 42, 299 (2003).
- Bilinear Jahn-Teller coupling
effects in the methoxy radical: impact on
photoelectron spectra and spin-orbit splittings,
J. Schmidt-Klügmann, H. Köppel,
S. Schmatz and P. Botschwina,
Chem. Phys. Lett. 369, 21 (2003).
- Aminosilanolates as precursors of four- and eight-membered (SiNSiO)-rings,
C. Reiche, S. Kliem, U. Klingebiel, M. Noltemeyer, C. Voit, R. Herbst-Irmer and S. Schmatz,
J. Organomet.
Chem. 667,
24 (2003).
38.
Four-mode
calculations of resonance states of intermediate complexes in the SN2
reaction Cl- + CH3Cl' ->
ClCH3 + Cl'-,
S. Schmatz and J. Hauschildt,
J. Chem. Phys. 118, 4499 (2003).
Published February 20, 2003.
39. Stable Bis(hydroxylamino)silanes - Building blocks for isomeric bis(silylhydroxylamino)silanes,
C. Ebker, F. Diedrich, U. Klingebiel, M. Noltemeyer and S. Schmatz,
Organometallics
22, 2594 (2003).
Published May 14, 2003.
- Experimental and theoretical investigations of
the ultrafast photoinduced decomposition of
organic peroxides in solution: Formation and decarboxylation
of benzoyloxy radicals,
B. Abel, J. Assmann, P.
Botschwina, M. Buback,
M. Kling, R. Oswald, S. Schmatz, J. Schroeder
and T. Witte,
J. Phys. Chem. A 107, 5157 (2003).
- Intramolecular rearrangement of organosilyl
groups between oxygen and nitrogen in aminosiloxanes:
A joint experimental-theoretical study,
S. Kliem, U. Klingebiel and S. Schmatz,
J. Organomet.
Chem. 686,
16 (2003) (Special Edition 'What's New in Silicon Chemistry?', Eds. G. Bertrand and R. Corriu).
- Decarboxylation of carbonyloxy
radicals: A density functional study,
M. Kling and S. Schmatz,
Phys. Chem. Chem. Phys. 5 , 3891 (2003).
- Cyclic silylhydrazines
-Synthesis, isomerisations and quantum chemical
calculations,
U. Klingebiel and S. Schmatz,
in: N. Auner and J. Weis (Eds.), Organosilicon Chemistry V : From Molecules to
Materials, Weinheim, Wiley-VCH, pp. 233 (2003).
- Silylhydroxylamines - Synthesis, isomerisation and quantum chemical
results,
C. Ebker, F. Diedrich, S. Schmatz and U. Klingebiel,
in: N. Auner and J. Weis (Eds.), Organosilicon Chemistry V : From Molecules to
Materials, Weinheim, Wiley-VCH, pp. 246 (2003).
- Isomeric cyclosilazanes
and their application as precursors for silicon-based ceramics,
N. Helmold, V. Liebau, U. Klingebiel and S.
Schmatz,
in: N. Auner and J. Weis (Eds.), Organosilicon Chemistry V: From Molecules to
Materials, Weinheim, Wiley-VCH, pp. 261 (2003).
- A seemingly well understood light-induced
peroxide decarboxylation reaction reinvestigated
with femtosecond time resolution,
B. Abel, M. Buback, M.
Kling, S. Schmatz and J. Schroeder,
J. Am. Chem. Soc. 125, 13274 (2003).
- Ultrafast decarboxylation
of carbonyloxy radicals: Influence of molecular
structure,
B. Abel, J. Assmann, M.
Buback, C. Grimm, M. Kling, S. Schmatz, J. Schroeder and T. Witte,
J. Phys. Chem. A 107, 3499 (2003).
- Mono- and bis(hydroxylamino)silanes -
synthesis, isomerisation and quantum chemical calculations,
C. Ebker, S. Schmatz, F. Diedrich and U. Klingebiel,
Silicon Chem. 2, 117 (2003).
2004
49. Unusual isomerization reactions in
1,3-diaza-2-silacyclopentanes,
S. Schmatz, B. Fredelake, M. Jendras and U. Klingebiel,
Organometallics 23, 1180 (2004).
Published February 18, 2004.
- Femtochemistry of organic peroxides: ultrafast formation and decarboyxlation of carbonyloxy
radicals,
B. Abel, M. Buback, Ch.
Grimm, M. Kling, S. Schmatz and J. Schroeder,
in: C. Hynes and M. Martin (Eds.) Ultrafast
molecular events in chemistry and biology, Proceedings of the Femtochemistry VI, Elsevier, p. 287 (2004), ISBN
0444516565.
51. Quantum dynamics of gas-phase SN2 reactions,
S. Schmatz,
ChemPhysChem
5, 600 (2004)
[invited review article].
Published May 14, 2004.
- State-selected
dynamics of the complex-forming bimolecular reaction Cl-
+ CH3Cl' -> ClCH3 + Cl'-:
A four-dimensional quantum scattering study,
C. Hennig
and S. Schmatz,
J. Chem. Phys. 121, 220 (2004).
Published June
18, 2004.
- (Fluorosilyl)ethylenediamines and
fluorosilyl-1,3-diaza-2-silacyclopentanes,
B. Fredelake, C. Ebker, U. Klingebiel, M. Noltemeyer and S. Schmatz,
J. Fluor. Chem. 125, 1007 (2004).
- Quantum dynamics of the complex-forming
bimolecular reaction Cl- + CD3Cl'
-> ClCD3 + Cl'- on a
four-dimensional coupled-cluster potential surface,
P. Botschwina, C. Hennig and S. Schmatz,
Phys. Chem. Chem. Phys.
6, 4630
(2004).
- Photo-induced decomposition of organic peroxides:
Ultrafast formation and decarboxylation of carbonyloxy radicals,
M. Buback, M. Kling, S.
Schmatz and J. Schroeder,
Phys. Chem. Chem. Phys.
6, 5441 (2004)
[invited article]. “Hot article”
2005
- Rearrangement of organosilyl
groups between oxygen and nitrogen in aminosiloxanes,
Part II,
S. Kliem, U. Klingebiel and S. Schmatz,
J. Organomet.
Chem. 690,
1100 (2005).
- Reaction cross sections and rate constant in
complex forming bimolecular reactions: A 4D study on Cl-
+ CH3Cl,
C. Hennig and S. Schmatz,
Phys. Chem. Chem. Phys. 7, 1552 (2005).
58.
Four-mode quantum calculations
of resonance states in complex-forming bimolecular reactions: Cl- + CH3Br,
S. Schmatz,
J. Chem. Phys. 122, 234306 (2005).
Published June 20, 2005.
- Four-dimensional
quantum study on exothermic complex-forming reactions: Cl-
+ CH3Br -> ClCH3 + Br-,
C. Hennig
and S. Schmatz,
J. Chem. Phys. 122, 234307 (2005).
Published June 20,
2005.
- 19-electron intermediates and cage-effects in the
photochemical disproportionation of [CpW(CO)3]2 with Lewis bases,
J. F. Cahoon, M. F.
Kling, S. Schmatz and C. B. Harris,
J. Am. Chem. Soc. 127, 12555 (2005).
- Decomposition of tertiary alkoxy
radicals,
M. Buback, M. Kling and S. Schmatz,
Z. Phys. Chem. 219, 1205 (2005) [special
issue in honor of Prof. Dr. E. U. Franck].
2006
- Intermolecular interconversions
in cyclosilazane chemistry: A joint
experimental-theoretical study,
U. Klingebiel, N. Helmold and S. Schmatz,
Adv. Organomet.
Chem.
54, 1 (2006).
- Rotating top approximation in reduced-dimensionality
quantum calculations of rate constants: Application to complex-forming nucleophilic substitution,
C. Hennig and S. Schmatz,
J. Phys. Chem. A 110, 1524 (2006) [William L.
Hase Festschrift].
- Secondary kinetic isotope effect in nucleophilic substitution: A quantum-mechanical
approach,
C. Hennig and S. Schmatz,
J. Phys. Chem. A 110, 3071 (2006).
- Trendbericht
Theoretische Chemie 2005: Reaktionsdynamik,
S.
Schmatz,
Nachrichten aus der Chemie 54, 278 (2006).
- Chiral thiourea-based bifunctional organocatalysts
in the asymmetric nitro-Michael addition: A joint experimental-theoretical
study,
D. Yalalov, S. B. Tsogoeva and S. Schmatz,
Adv. Synth. Catal. 348, 826
(2006).
- Origin of syn/anti diastereoselectivity in aldehyde
and ketone crotylation
reactions: A combined theoretical and experimental study,
L. F. Tietze, T. Kinzel and S. Schmatz,
J. Am. Chem. Soc. 128, 11483 (2006).
- Cyclization of di(tert-butyl-methyl)ketazine
to 1,2-diaza-3-bora- and 1,2-diaza-3-sila-cyclopent-5-enes,
F. Armbruster, N. Armbruster, U. Klingebiel,
M. Noltemeyer and S. Schmatz,
Z. Naturforsch.
61b, 1261 (2006).
- Ab initio treatment of
time-resolved x-ray scattering: Application to the photoisomerization
of stilbene,
A. Debnarova, S. Techert and S. Schmatz,
J. Chem. Phys. 125, 224101 (2006).
Published
December 8, 2006.
Selected for the January 2007
issue of the Virtual Journal of
Ultrafast Science.
2007
- Intramolecular rearrangement of organosilyl groups in silylamines: A joint experimental-theoretical study,
C. Matthes,
M. Noltemeyer, U. Klingebiel
and S. Schmatz,
Organometallics 26, 838 (2007).
Published January
18, 2007.
- New highly enantioselective
thiourea-based bifunctional
organocatalysts for nitro-Michael addition
reactions,
S. Wei, D. A. Yalalov,
S. B. Tsogoeva and S. Schmatz,
Catalysis Today 121, 151 (2007).
- A missing reaction step in dithiobenzoate-mediated
RAFT polymerization,
M. Buback, O. Janssen,
R. Oswald, S. Schmatz and P. Vana,
Macromol. Symp. 248, 158 (2007).
- Spectator modes in reaction dynamics revisited:
Reaction cross sections and rate constant for Cl-
+ CH3Br -> ClCH3 + Br- from quantum scattering,
C. Hennig and S. Schmatz,
Chem. Phys. Lett.
446, 250 (2007).
2008
- From lithium ketazides
to isomeric silylketazine-rings – Imine-enamine tautomerism,
N. Armbruster, M. Görth, U. Klingebiel and S. Schmatz,
J. Organomet.
Chem. 693, 197
(2008).
- Determination of
the origin of stereoselectivity in multiple-transition-state
reactions using DFT calculations: Enantioselective
synthesis of homoallylic alcohols from aliphatic
methyl ketones via an auxiliary-mediated allylation,
L. F. Tietze,
T. Kinzel and S. Schmatz,
J. Am. Chem. Soc. 130, 4386 (2008).
Published March
11, 2008.
- Approximate calculation of anharmonic
densities of vibrational states for very large
molecules,
S. Schmatz,
Chem. Phys. 346, 198 (2008)
[special issue in honor of
Prof. Dr. P. Botschwina].
- First trichloroaluminum
adducts of silyliminoborenes,
H. Ott, C. Matthes, S. Schmatz, U. Klingebiel and
D. Stalke,
Z. Naturforsch.
63b, 1023 (2008).
2009
- Stereoselective allylation of ketones:
Explanation for the unusual inversion of the induced stereochemistry in the
auxiliary-mediated crotylation and pentylation of butanone by DFT calculations,
L. F. Tietze,
T. Kinzel and S. Schmatz,
Chem. Eur. J. 15, 1706 (2009).
Published January
2, 2009.
- Intramolecular Ring Expansion of a 2-Lithium-anilido-2-fluoro-1,3-diaza-2-silacyclopentene
to a 1,3,5-Triaza-7-bora-2-silacycloheptene – Experimental and
Quantum-chemical results,
S.
Abraham, S. Schmatz, U. Klingebiel and A.
Fischer,
Z.
Anorg. Allg. Chem. 636,
576 (2010).
Published October 28, 2009.
- Rotational effects in complex-forming bimolecular
substitution reactions: A quantum-mechanical approach,
C. Hennig and S. Schmatz,
J. Chem. Phys. 131, 224303
(2009).
Published December
8, 2009.
2010
- Thermal isomerisation
of a sileneketazine to a diazasilacyclopentene:
Experimental and theoretical studies,
M. Görth, S. Abraham, S. Schmatz, H. Ott, D. Stalke and U. Klingebiel,
Z. Naturforsch.
65b, 107 (2010).
- Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine,
A. Debnarova,
S. Techert and S. Schmatz,
J. Chem. Phys. 133, 124309 (2010).
Published September
24, 2010.
2011
- Computational
studies of the x-ray scattering properties of laser aligned stilbene,
A. Debnarova,
S. Techert and S. Schmatz,
J. Chem. Phys. 134,
054302 (2011).
Published
February 1, 2011.
2012
- Limitations of high-intensity soft X-ray laser
fields for the characterisation of water chemistry: Coulomb explosion of
the octamer water cluster,
A. Debnarova, S. Techert and S. Schmatz,
Phys. Chem. Chem. Phys. 14, 9606
(2012).
Published June 8,
2012.
- Differential reaction cross sections from
rotationally resolved quantum scattering calculations: Application to
gas-phase SN2 reactions,
C.
Hennig and S. Schmatz,
Phys. Chem. Chem. Phys. 14,
12982 (2012).
Published August 17, 2012.
2013
- Contribution of Coulomb explosion to form factor
and mosaicity spread in single particle x-ray
scattering,
A. Debnarova, S. Techert and S.
Schmatz,
Phys. Chem. Chem. Phys. 16, 792
(2014).
Published November
25, 2013.
2014
- Trichloroalane addition to bis(silyl)amino-silyliminoborines: a theoretical,
S. Abraham, U.
Klingebiel and S. Schmatz,
J. Iran.
Chem. Soc. xx, xxx (2014).
DOI 10.1007/s13738-014-0472-0
Published June 27, 2014.