Suhm, Martin A.

[["dc.bibliographiccitation.firstpage","1407"],["dc.bibliographiccitation.issue","8-9"],["dc.bibliographiccitation.journal","Zeitschrift für physikalische Chemie"],["dc.bibliographiccitation.lastpage","1452"],["dc.bibliographiccitation.volume","222"],["dc.contributor.author","Scharge, Tina"],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T11:20:59Z"],["dc.date.available","2018-11-07T11:20:59Z"],["dc.date.issued","2008"],["dc.description.abstract","Hydrogen-bonded clusters of fluorinated and chlorinated ethanols exhibit rich isomerism in terms of monomer conformation, secondary contacts between the OH and CH groups and the halogen atoms, hydrogen bond topology. chirality recognition and acceptor lone electron pair choice. By expanding the six alcohols involving One to three fluorine or chlorine atoms at the methyl group in a supersonic slit jet expansion and by probing their monomer, dimer and trimer IR spectra between 800 and 4000 cm(-1), this isomerism is Unravelled in substantial detail. Argon relaxation experiments and complementary cluster Raman Spectroscopy provide further information on the individual dimer conformations and on trimer assignments. Energy sequences, helicity- and topology-dependent OH red-shifts. differences between fluorine and chlorine, the influence of dispersion-like interactions and halogen number trends are uncovered and compared to systematic quantum-chemical calculations up to MP2/6-311+G level. The experimental data provide rigorous reference values for an accurate and balanced quantum-mechanical description of weak hydrogen bond interactions to halogens in the presence of a strong hydrogen bond between oxygen atoms."],["dc.description.sponsorship","Fonds der Chemischen Industrie and the DFG [Su 121/2]"],["dc.identifier.doi","10.1524/zpch.2008.5420"],["dc.identifier.isi","000261161500022"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/55668"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Oldenbourg Verlag"],["dc.relation.issn","0942-9352"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Weak Hydrogen Bonds Make a Difference: Dimers of Jet-Cooled Halogenated Ethanols"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","10492"],["dc.bibliographiccitation.issue","39"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry A"],["dc.bibliographiccitation.lastpage","10499"],["dc.bibliographiccitation.volume","114"],["dc.contributor.author","Hesse, Susanne"],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T08:38:08Z"],["dc.date.available","2018-11-07T08:38:08Z"],["dc.date.issued","2010"],["dc.description.abstract","The N-H stretching signature of the puckering equilibrium between equatorial and axial pyrrolidine is analyzed via FUR and Raman spectroscopy in supersonic jets as a function of aggregation. Vibrational temperatures along the expansion axis can be extracted from the Raman spectra and allow for a localization of the compression shock waves. While the equatorial conformation is more stable in the ground state monomer, this preference is probably switched in the excited state with one N-H stretching quantum. Furthermore, the dominant dimer involves an axial donor and the trimer and tetramer structures seem to prefer uniform axial conformations. The IR intensity is boosted by up to 3 orders of magnitude upon aggregation, whereas the Raman scattering intensity shows only moderate hydrogen bond effects. B3LYP and MP2 calculations provide a reasonable description of the N-H vibrational dynamics under the influence of self-aggregation. In mixed dimers with pyrrole, pyrrolidine assumes the role of a hydrogen bond acceptor."],["dc.description.sponsorship","Fonds der Chemischen Industrie and the DFG [Su 121/2, GRK 782]"],["dc.identifier.doi","10.1021/jp105517b"],["dc.identifier.isi","000282210000003"],["dc.identifier.pmid","20831227"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/18697"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Chemical Soc"],["dc.relation.issn","1089-5639"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Brightening and Locking a Weak and Floppy N-H Chromophore: The Case of Pyrrolidine"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","8223"],["dc.bibliographiccitation.issue","32"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry A"],["dc.bibliographiccitation.lastpage","8233"],["dc.bibliographiccitation.volume","114"],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T08:40:18Z"],["dc.date.available","2018-11-07T08:40:18Z"],["dc.date.issued","2010"],["dc.description.abstract","The gauche-trans conformational distribution in ethanol can be determined from the OH stretching Raman spectrum of seeded supersonic jet expansions, which thus provides a sensitive conformational thermometer. Depending on the rare gas mixture, one, two or four ethanol dimer conformations are abundant. Their conformational assignment is facilitated by the observation of hydrogen bond acceptor modes, which have similar Raman cross sections but much inferior infrared intensities than donor modes. Ethanol monomers and dimers can be progressively Ar-coated, and the resulting spectra may be compared with those in a bulk argon matrix. The low frequency range of torsional transitions provides some evidence for conformation-changing transitions in Raman jet spectra."],["dc.description.sponsorship","Fonds der Chemischen Industrie; DFG [Su 121/2]"],["dc.identifier.doi","10.1021/jp104861q"],["dc.identifier.isi","000280727200005"],["dc.identifier.pmid","20701332"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/19201"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Chemical Soc"],["dc.relation.issn","1089-5639"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Ethanol Monomers and Dimers Revisited: A Raman Study of Conformational Preferences and Argon Nanocoating Effects"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","234309"],["dc.bibliographiccitation.issue","23"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","127"],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Rice, Corey A."],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Luckhaus, David"],["dc.date.accessioned","2018-11-07T10:44:04Z"],["dc.date.available","2018-11-07T10:44:04Z"],["dc.date.issued","2007"],["dc.description.abstract","The spectral complexity in the NH stretching mode of hydrogen-bonded pyrazoles is traced back to an extensive Fermi resonance system involving combinations and overtones of at least four aromatic ring modes with significant in plane hydride bending character. The couplings are shown to be inherent in the monomer, but hydrogen bonding is required to bring them into resonance with the NH stretching chromophore. A cost-efficient variational \"monomers-in-clusters\" model is presented and applied to a five-dimensional subspace of pyrazole. Spectra of substituted pyrazoles confirm the robustness of the coupling, which remains dark in strained dimers, but lights up in linearly hydrogen-bonded trimers. (c) 2007 American Institute of Physics."],["dc.identifier.doi","10.1063/1.2806181"],["dc.identifier.isi","000251908500017"],["dc.identifier.pmid","18154384"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/47190"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Inst Physics"],["dc.relation.issn","0021-9606"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Hydrogen bonding lights up overtones in pyrazoles"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","20"],["dc.bibliographiccitation.journal","Journal of Molecular Structure"],["dc.bibliographiccitation.lastpage","32"],["dc.bibliographiccitation.volume","1025"],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Roubin, Pascale"],["dc.contributor.author","Coussan, Stephane"],["dc.date.accessioned","2018-11-07T09:04:40Z"],["dc.date.available","2018-11-07T09:04:40Z"],["dc.date.issued","2012"],["dc.description.abstract","The conformational equilibria and isomerization processes of 1-propanol are analyzed by vibrational spectroscopy at low temperatures. Supersonic jet experiments provide constraints on the energy sequence. All five distinguishable monomer conformers are assigned in the OH stretching region. Collisional relaxation affects the OH group conformation (gauche or trans, g/t), but the barriers to alkyl chain isomerization (G/T) prevent relaxation of the latter. Alkyl chain isomerization can be induced in rare gas and nitrogen cryogenic matrices by suitable monochromatic irradiation. Selective excitation of the OH stretch of the Gt isomer transfers the alkyl chain from G to T. In N-2 matrices, reversible OH group isomerization between Tt and Tg can also be induced by selective irradiation, whereas in solid CCl4 matrices, only Gt reversible arrow Gg OH group isomerization is observed. The competition between intramolecular and intermolecular energy transfer and the matrix-dopant interaction determines the torsional subspace dynamics of the vibrationally excited propanol molecules. (C) 2011 Elsevier B.V. All rights reserved."],["dc.identifier.doi","10.1016/j.molstruc.2011.12.034"],["dc.identifier.isi","000309784100004"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/25159"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Elsevier Science Bv"],["dc.relation.issn","1872-8014"],["dc.relation.issn","0022-2860"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Isomerization around C-C and C-O bonds in 1-propanol: Collisional relaxation in supersonic jets and selective IR photo-isomerization in cryogenic matrices"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","8201"],["dc.bibliographiccitation.issue","29"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","8207"],["dc.bibliographiccitation.volume","12"],["dc.contributor.author","Luettschwager, Nils O. B."],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Coussan, Stephane"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T08:48:25Z"],["dc.date.available","2018-11-07T08:48:25Z"],["dc.date.issued","2010"],["dc.description.abstract","Proton tunneling between the two equivalent structures of malonaldehyde through a substantial barrier is accelerated by more than a factor of 3 to approximate to 0.24 ps by OH-bend excitation in phase with suitable motions of the molecular backbone. This is derived from a combined FTIR and Raman spectroscopy study in supersonic jets and rare gas matrices and compared to previous theoretical predictions."],["dc.description.sponsorship","DFG [Su 121/2]; Fonds der Chemischen Industrie"],["dc.identifier.doi","10.1039/c002345k"],["dc.identifier.isi","000279912400005"],["dc.identifier.pmid","20419173"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/21204"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","1463-9076"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Periodic bond breaking and making in the electronic ground state on a sub-picosecond timescale: OH bending spectroscopy of malonaldehyde in the frequency domain at low temperature"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","2344"],["dc.bibliographiccitation.issue","20"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","2348"],["dc.bibliographiccitation.volume","8"],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Luckhaus, David"],["dc.contributor.author","Coussan, Stephane"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T10:41:09Z"],["dc.date.available","2018-11-07T10:41:09Z"],["dc.date.issued","2006"],["dc.description.abstract","FTIR tunneling splittings for a range of fundamental excitations of malonaldehyde are determined from adiabatic cooling and symmetry breaking experiments in three different molecular states ( isolated, coated by Ar layers and embedded in bulk Ar matrices), showing that there is room for improvement in available theoretical models."],["dc.identifier.doi","10.1039/b602319n"],["dc.identifier.isi","000237631100002"],["dc.identifier.pmid","16710482"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/46468"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","1463-9076"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Proton tunneling estimates for malonaldehyde vibrations from supersonic jet and matrix quenching experiments"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","5953"],["dc.bibliographiccitation.issue","39"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","5956"],["dc.bibliographiccitation.volume","10"],["dc.contributor.author","Nedic, Marija"],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Xue, Z."],["dc.contributor.author","Zielke, Philipp"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T11:20:37Z"],["dc.date.available","2018-11-07T11:20:37Z"],["dc.date.issued","2008"],["dc.description.abstract","Spontaneous Raman scattering in supersonic jet expansions is used to prove that the mixed dimer of ethanol and water (corresponding to a volume fraction of 79% ethanol in the liquid) prefers ethanol in a gauche conformation as the hydrogen bond acceptor. This represents a particularly simple case of adaptive aggregation. Furthermore, it is shown experimentally that the isolated cold trimer built from one ethanol and two waters (corresponding to 64% ethanol in the liquid) has a significantly negative excess enthalpy, in line with the thermodynamic bulk observation at room temperature."],["dc.description.sponsorship","DFG [Su 121/2]; FCI"],["dc.identifier.doi","10.1039/b811154e"],["dc.identifier.isi","000259678100002"],["dc.identifier.pmid","18825281"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/55582"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","1463-9076"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Raman spectroscopic evidence for the most stable water/ethanol dimer and for the negative mixing energy in cold water/ethanol trimers"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","7437"],["dc.bibliographiccitation.issue","31"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry A"],["dc.bibliographiccitation.lastpage","7448"],["dc.bibliographiccitation.volume","111"],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Zielke, Philipp"],["dc.contributor.author","Lee, Juhyon J."],["dc.contributor.author","Cezard, Christine"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T10:59:37Z"],["dc.date.available","2018-11-07T10:59:37Z"],["dc.date.issued","2007"],["dc.description.abstract","n-Alkanols can occur in a multitude of energetically competitive conformational states. Using the OH stretching vibration as an infrared and Raman spectroscopic sensor in supersonic jet expansions, the torsional preferences around the C-alpha-O and C-beta-C-alpha bonds are probed for n-propanol through n-hexanol. Raman detection is more powerful for isolated monomers, whereas IR spectroscopy is more sensitive for molecular complexes. The subtle IR vibrational shift induced by the nanocoating of n-alcohols with Ar atoms is shown to alternate with chain length. A large number of alcohol dimer absorptions is observed and subjected to collisional relaxation and nanocoating conditions. Essential features of the dimer spectra are modeled successfully by a simple force field approach. Exploratory quantum chemical calculations up to the MP2/aug-cc-pvqz level encourage a rigorous theoretical study of the subtle conformational aspects in monomers and possibly also in dimers of linear alcohols."],["dc.identifier.doi","10.1021/jp071008z"],["dc.identifier.isi","000248478700024"],["dc.identifier.pmid","17530746"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/50749"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Chemical Soc"],["dc.relation.issn","1089-5639"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Structural preferences, argon nanocoating, and dimerization of n-alkanols as revealed by OH stretching spectroscopy in supersonic jets"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","10929"],["dc.bibliographiccitation.issue","25"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. C, Nanomaterials and interfaces"],["dc.bibliographiccitation.lastpage","10938"],["dc.bibliographiccitation.volume","113"],["dc.contributor.author","Lee, Juhyon J."],["dc.contributor.author","Hoefener, Sebastian"],["dc.contributor.author","Klopper, Wim"],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T08:28:40Z"],["dc.date.available","2018-11-07T08:28:40Z"],["dc.date.issued","2009"],["dc.description.abstract","Supersonic jet Raman spectroscopy reveals an increasing bathochromic shift of the OH stretching vibration in the most stable conformation of propanol with increasing extent of argon nanocoating. It falls short of the bulk matrix limit of 17 cm(-1) even at large nozzle distances. Quantum chemical harmonic frequency calculations up to the CCSD(T) level show that this shift cannot be accounted for by individual Ar atoms or even a first solvation layer but instead requires several layers of Ar atoms around the molecule to be explained. It is shown that the stability of Ar-propanol clusters correlates with the number of close O and C contacts to the Ar and that bathochromic shifts are largely caused by backbone solvation. Hydrogen-bonding OH solvation tends to slightly increase the OH stretching frequency but is very sensitive to the computational level."],["dc.description.sponsorship","Fonds der Chemischen Industrie; DFG [Su 121/2]"],["dc.identifier.doi","10.1021/jp902194h"],["dc.identifier.isi","000267205700015"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/16474"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Chemical Soc"],["dc.relation.issn","1932-7447"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Origin of the Argon Nanocoating Shift in the OH Stretching Fundamental of n-Propanol: A Combined Experimental and Quantum Chemical Study"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]