Recent Publications

2012

P. Botschwina and R. Oswald

Complexes of type × L (L = N₂ and CO₂) studied by explicitly correlated coupled cluster theory,

J. Chem. Phys. 136, 204301 (2012).

P. Botschwina and R. Oswald

The fulvenallenyl cation () and its complex with an argon atom:

results of high-level quantum-chemical calculations,

J. Phys. Chem. A 116, 3448 (2012).

2011

P. Botschwina, R. Oswald and O. Dopfer

Weak interactions in ion-molecule complexes of C₃H₃⁺ isomers:

Competition between H‑bound and C-bound structures in c-C₃H₃⁺ × L and H₂CCCH⁺ × L

(L = Ne, Ar, N₂, CO₂ and O₂),

Phys. Chem. Chem. Phys. 13, 14163 (2011).

P. Botschwina, R. Oswald and G. Rauhut

Explicitly correlated coupled cluster calculations for the propargyl cation (H₂C₃H⁺) and related species,

Phys. Chem. Chem. Phys. 13, 7921 (2011).

P. Botschwina and R. Oswald

On the equilibrium structures of the complexes H₂C₃H⁺ × Ar and c-C₃H₃⁺ × Ar:

results of explicitly correlated coupled cluster calculations,

J. Chem. Phys. 134, 044305 (2011).

2010

P. Botschwina and R. Oswald

Calculated photoelectron spectra of isotopomers of the propargyl radical (H₂C₃H):

an explicitly correlated coupled cluster study,

Chem. Phys. 378, 4 (2010) [special issue in honor of Horst Köppel].

T. Lenzer, F. Ehlers, M. Scholz, R. Oswald and K. Oum

Assignment of carotene S* state features to the vibrationally hot ground electronic state,

Phys. Chem. Chem. Phys. 12, 8832 (2010).

P. Botschwina and R. Oswald

Explicitly correlated coupled cluster calculations for propadienylidene (H₂CCC),

J. Phys. Chem. A 114, 9782 (2010) [special issue in honor of Reinhard Schinke].

B. K. Cunha de Miranda, C. Alcaraz, M. Elhanine, B. Noller, P. Hemberger, I. Fischer, G. Garcia, H. Soldi-Lose

B. Gans, L. A. Vieira Mendes, S. Boyé-Péronne, S. Douin, J. Zabka and P. Botschwina

Threshold photoelectron spectroscopy of the methyl radical isotopomers, CH₃, CH₂D, CHD₂ and CD₃:

Synergy between VUV synchrotron radiation experiments and explicitly correlated coupled cluster calculations,

J. Phys. Chem. A 114, 4818 (2010).

P. Botschwina and R. Oswald

A CCSD(T)-F12a study of reactions of interstellar anions C_2nH^- (n = 2–4) with HCCH,

J. Phys. Chem. A 114, 4875 (2010).

P. Sebald, H. Vennekate, R. Oswald, P. Botschwina and H. Stoll 
A theoretical study of ZnH2, a case of very strong Darling-Dennison resonance, 
Mol Phys. 108, 487 (2010) [special issue in honor of Hans-Joachim Werner].

2009

C. Hennig and S. Schmatz

Rotational effects in complex-forming bimolecular substitution reactions: A quantum-mechanical approach,

J. Chem. Phys. 131, 224303 (2009).

P. Sebald, R. Oswald, P. Botschwina, H. Stoll and D. Figgen

Accurate potential energy surface and calculated spectroscopic properties for CdH₂ isotopomers

J. Phys. Chem. A 113, 11772 (2009) [special issue in honor of Walter Thiel].

P. Botschwina, R. Oswald G. Knizia and H.-J. Werner

High-level ab initio calculations for astrochemically relevant polyynes (HC_2nH), their isomers (C_2nH₂) and their anions (C_2nH^-),

Z. Phys. Chem. 223, 447 (2009) [special issue in honor of Heinz Georg Wagner].

L. F. Tietze, T. Kinzel and S. Schmatz

Stereoselective allylation of ketones: explanation for the unusual inversion of the induced stereochemistry in the auxiliary-mediated crotylation and pentenylation of butanone by DET calculations,

Chemistry – A European Journal 15, 1706 (2009).

P. Botschwina and R. Oswald
Calculated spectroscopic properties for C₁₂H^- and HC₁₁N, molecules of astrochemical interest,

J. Mol. Spectrosc. 254, 47 (2009).

2008

H. Ott, C. Matthes, S. Schmatz, U. Klingebiel and D. Stalke
First trichloroaluminum adducts of silyliminoborenes,

Z. Naturforsch. B 63, 1023 (2008).

P. Botschwina and R. Oswald

Coupled cluster calculations for (potential) interstellar anions: the C_2nH^- series (n = 2-6),

Int. J. Mass Spectrom. 277, 180 (2008) [special issue in honor of Eugen Illenberger].

P. Botschwina and R. Oswald
Carbon chains of type C_2n+1N^- (n = 2-6): A theoretical study of potential interstellar anions,
J. Chem. Phys. 129, 044305 (2008).

R. Kołos, M. Gronowski and P. Botschwina

Matrix isolation IR spectroscopic and ab initio studies of C₃N^– and related species,

J. Chem. Phys. 128, 154305 (2008).

N. Armbruster, M. Görth, U. Klingebiel and S. Schmatz

From lithium ketazides to isomeric silylketazine-rings – Imine-enamine tautomerism,
J. Organomet. Chem. 693, 197 (2008).

L. F. Tietze, T. Kinzel and S. Schmatz

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,
J. Am. Chem. Soc. 130, 4386 (2008).

S. Schmatz

Approximate calculation of anharmonic densities of vibrational states for very large molecules,
Chem. Phys. 346, 198 (2008) [special issue in honor of Peter Botschwina].

R. Linguerri, N. Komiha, R. Oswald, A. Mitrushchenkov and P. Rosmus

Electronic states of BP, BP⁺, BP^-, B₂P₂, B₂P₂^- and B₂P₂⁺,
Chem. Phys. 346, 1 (2008) [special issue in honor of Peter Botschwina].

2007

C. Hennig and S. Schmatz

Spectator modes in reaction dynamics revisited: Reaction cross sections and rate constant for Cl^- + CH₃Br ® ClCH₃ + Br^- from quantum scattering,
Chem. Phys. Lett. 446, 250 (2007).

I. S. Lim, P. Botschwina, R. Oswald, V. Barone, H. Stoll and P. Schwerdtfeger

Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kⁿ-NH₃ to Frⁿ-NH₃ (N = 0, +1),

J. Chem. Phys. 127, 104313 (2007).

P. Botschwina

A coupled cluster study of the linear carbon chains C_2n+1 (n = 5-9),

J. Phys. Chem. A 111, 7431 (2007).

P. Botschwina, P. Sebald, D. Figgen and H. Stoll

Calculated spectroscopic properties of HgH₂,

Mol. Phys. 105, 1193 (2007) [special issue in honor of Pavel Rosmus].

P. Botschwina, R. Oswald and V. Dyczmons

The proton-bound complex Cl^- ××× H – CCl₃: a high-level theoretical study,

Int. J. Mass. Spectrom. 267, 308 (2007).

C. Matthes, M. Noltemeyer, U. Klingebiel and S. Schmatz

Intramolecular rearrangement of organosilyl groups in silylamines: A joint experimental-theoretical study,

Organometallics 26, 838 (2007).

S. Wei, D. A. Yalalov, S. B. Tsogoeva and S. Schmatz

New highly enantioselective thiourea-based bifunctional organocatalysts for nitro-Michael addition reactions,
Catalysis Today 121, 151 (2007).

M. Buback, O. Janssen, R. Oswald, S. Schmatz and P. Vana

A missing reaction step in dithiobenzoate-mediated RAFT polymerization,

Macromol. Symp. 248, 158 (2007).

P. M. Gurubasavaraj, S. K. Mandal, H. W. Roesky, R. B. Oswald, A. Pal and M. Noltemeyer

Synthesis, structural characterization, catalytic properties, and theoretical study of compounds containing an Al-O-M (M = Ti, Hf) core,

Inorg. Chem. 46, 1056 (2007).

2006

H. Verbraak, M. Snels, P. Botschwina and H. Linnartz
Fermi interaction between the ν₁ and the ν₂+4ν_s bands of Ar ××× DN₂⁺,
J. Chem. Phys. 124, 224315 (2006).

P. Botschwina
On the stretching vibrations of linear C₁₃: a coupled cluster study,
J. Mol. Struct. 795, 230 (2006).

P. Botschwina and R. Oswald
On the vibrations of linear C₁₁: a coupled cluster study,
Chem. Phys. 325, 485 (2006).

M. Mladenović, P. Botschwina and C. Puzzarini
Six-dimensional potential energy surface and rovibrational energies of the HCCN radical in the ground electronic state,
J. Phys. Chem. A 110, 5520 (2006).

P. Botschwina
A coupled-cluster study of the IR active bending vibrations of C_2n chains (n = 2-5) in their ³S_g^- electronic ground states,
Chem. Phys. Lett. 421, 488 (2006).

P. Botschwina
Linear carbon chains of type SiC_nO (n = 3-8): results of coupled cluster calculations,
J. Phys. Chem. A 110, 3216 (2006) [Troe Festschrift].

L. Bizzocchi, C. Degli Esposti and Botschwina
Vibrationally excited states of DC₅N: milimeter-wave spectroscopy and coupled cluster calculations,
J. Mol. Struct. 780-781, 148 (2006).

V. Dyczmons
Structures and vibrations of the dimers and trimers of hydrazine/water,
J. Mol. Struct. THEOCHEM 766, 9 (2006).

C. Emmeluth, V. Dyczmons and M. A. Suhm
Tuning the hydrogen bond donor/acceptor isomerism in jet-cooled mixed dimers of aliphatic alcohols,
J. Phys. Chem. A THEOCHEM 110, 3222 (2006).

U. Klingebiel, N. Helmold and S. Schmatz
Intermolecular interconversions in cyclosilazane chemistry: A joint-experimental-theoretical study,
Adv. Organomet. Chem. 54, 1 (2006).

C. Hennig, R. B. Oswald and S. Schmatz
Secondary kinetic isotope effect in nucleophilic substitution: A quantum-mechanical approach,
J. Phys. Chem. A 110, 3071 (2006).

C. Hennig and S. Schmatz
Rotating-top approximation in reduced-dimensionality quantum calculations of rate constants: Application to complex-forming nucleophilic substitution,
J. Phys. Chem. A 110, 1524 (2006) [Hase Festschrift].

D. Yalalov, S. B. Tsogoeva and S. Schmatz
Chiral thiourea-based bifunctional organocatalysts in the asymmetric nitro-Michael addition: A joint experimental-theoretical study,
Adv. Synth. Catal. 348, 826 (2006).

S. Schmatz
Trendbericht Theoretische Chemie 2006: Reaktionsdynamik,
Nachrichten aus der Chemie 54, 278 (2006).

L. F. Tietze, T. Kinzel and S. Schmatz
Origin of syn/anti diastereoselectivity in aldehyde and ketone crotylation reactions: A combined theoretical and experimental study,
J. Am. Chem. Soc. 128, 11483 (2006).

F. Armbruster, N. Armbruster, U. Klingebiel, M. Noltemeyer and S. Schmatz
Cyclization of di(tert-butyl-methyl)ketazine to 1,2-diaza-3-bora- and 1,2-diaza-3-sila-cyclopent-5-enes,
Z. Naturforsch. 61b, 1261 (2006).

A. Debnarova, S. Techert and S. Schmatz
Ab initio treatment of time-resolved x-ray scattering: Application to the photoisomerization of stilbene,
J. Chem. Phys. 125, 224101 (2006).

S. Wei, D. A. Yalalov, S. B. Tsogoeva and S. Schmatz
New highly enantioselective thiourea-based bifunctional organocatalysts for nitro-Michael reactions,
Catalysis Today 121, 151 (2006).

Z. Yang, X. Ma, H. W. Roesky, C. Cui, H.-G. Schmidt, M. Noltemeyer and R. B. Oswald
Jan unprecedented example of a heterotrimetallic main-group [L₂Al₂Ge₄Li₂S₇] cluster containing a Gell-Gell donor acceptor bond,
Angew. Chem. Int. Ed. 45, 2277 (2006).

H. Zhu, H. Fan, H. W. Roesky, Q. May, Z. Yang, H.-G. Schmidt, M. Noltemeyer, K. Starke, N. S. Hosmane and R. B. Oswald
Aluminacyclopropene: Syntheses, characterization, and reactivity toward terminal alkynes,
J. Am. Chem. Soc. 128, 5100 (2006).

L. W. Pineda, V. Jancik, H. W. Roesky and R. B. Oswald
Preparation of LGe(Se)OH: A germanium analogue of a selenocarboxylic acid (L = HC[(CMe)(NAr)]₂, Ar = 2,6-iPr₂C₆H₃),
Organometallics 25, 2384 (2006).