Lüttschwager, Nils O. B.

[["dc.bibliographiccitation.firstpage","7831"],["dc.bibliographiccitation.issue","15"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","7840"],["dc.bibliographiccitation.volume","21"],["dc.contributor.author","Karir, Ginny"],["dc.contributor.author","Lüttschwager, Nils O. B."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2020-12-10T18:11:26Z"],["dc.date.available","2020-12-10T18:11:26Z"],["dc.date.issued","2019"],["dc.description.abstract","Phenylacetylene offers two similarly attractive π binding sites to OH containing solvent molecules, the phenyl ring and the acetylenic triple bond. By systematically varying the solvent molecule and by methylating aromatic or acetylenic CH groups, the docking preference can be controlled. It ranges from almost exclusive acetylene docking to predominant phenyl docking, depending on how electron density is deposited into the conjugated system and how large the London dispersion interaction is. FTIR spectroscopy of supersonic jet expansions is used to observe the competitive docking preferences in phenylacetylene and some of its methylated derivatives. A new data evaluation procedure that estimates band strength uncertainties based on a Monte Carlo approach is introduced. We test how well two density functionals (B3LYP-D3 and M06-2X) in combination with a def2-TZVP basis set are able to describe the docking switch. B3LYP-D3 is slightly biased towards acetylenic hydrogen bond docking and M06-2X is strongly biased towards phenyl hydrogen bond docking. More accurate theoretical predictions are invited and some previous experimental assignments are questioned."],["dc.identifier.doi","10.1039/C9CP00435A"],["dc.identifier.eissn","1463-9084"],["dc.identifier.issn","1463-9076"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/74013"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.rights","CC BY 3.0"],["dc.title","Phenylacetylene as a gas phase sliding balance for solvating alcohols"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","2211"],["dc.bibliographiccitation.issue","14-15"],["dc.bibliographiccitation.journal","Molecular Physics"],["dc.bibliographiccitation.lastpage","2227"],["dc.bibliographiccitation.volume","111"],["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","2018-11-07T09:21:44Z"],["dc.date.available","2018-11-07T09:21:44Z"],["dc.date.issued","2013"],["dc.description.abstract","Tunnelling splittings in vibrationally excited malonaldehyde are derived from complementary FTIR and Raman spectra utilising jet cooling and matrix isolation. Values from 0 to 69 cm(-1) (i.e. from complete quenching of the proton tunnelling to an acceleration by a factor of 3) are firmly assigned, underscoring a strong coupling between hydrogen transfer and vibrational excitation. More tentative assignments involve even larger effects for the OO breathing vibration. The results are discussed with respect to the corresponding normal modes and compared to previous theoretical predictions."],["dc.identifier.doi","10.1080/00268976.2013.798042"],["dc.identifier.isi","000323879600031"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/8922"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/29178"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Taylor & Francis Ltd"],["dc.relation.issn","1362-3028"],["dc.relation.issn","0026-8976"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Vibrational tuning of the Hydrogen transfer in malonaldehyde - a combined FTIR and Raman jet study"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.version","submitted_version"],["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.journal","ScienceOpen Research"],["dc.contributor.author","Drawe, Patrick"],["dc.contributor.author","Lüttschwager, Nils"],["dc.contributor.author","Suhm, Martin"],["dc.date.accessioned","2020-09-21T13:30:03Z"],["dc.date.available","2020-09-21T13:30:03Z"],["dc.date.issued","2014"],["dc.description.abstract","We report vibrational Raman spectra of small extended perfluoro-n-alkanes (CnF2n+2 with n = 6, 8–10, 12–14) isolated in supersonic jet expansions and use wavenumbers of longitudinal acoustic vibrations to extrapolate the elastic modulus of cold, isolated polytetrafluoroethylene filaments. The derived value E = 209(10) GPa defines an upper limit for the elastic modulus of the perfectly crystalline, noninteracting polymer at low temperatures and serves as a benchmark for quantum chemical predictions."],["dc.description.sponsorship","Open-Access-Publikationsfonds 2015"],["dc.identifier.doi","10.14293/S2199-1006.1.SOR-MATSCI.AKA0J6.v2"],["dc.identifier.fs","608790"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/11280"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/67840"],["dc.language.iso","en"],["dc.notes","September 15, 2014 (version 2)"],["dc.notes.intern","DOI-Import GROB-339"],["dc.relation.eissn","2199-1006"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.rights","CC BY 4.0"],["dc.rights.access","openAccess"],["dc.title","The elastic modulus of isolated polytetrafluoroethylene filaments"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","463-6"],["dc.bibliographiccitation.issue","1"],["dc.bibliographiccitation.journal","Angewandte Chemie. International Edition"],["dc.bibliographiccitation.lastpage","466"],["dc.bibliographiccitation.volume","52"],["dc.contributor.author","Luettschwager, Nils O. B."],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2021-08-27T07:08:25Z"],["dc.date.available","2021-08-27T07:08:25Z"],["dc.date.issued","2013-01-02"],["dc.description.abstract","Mother of all folding: cold isolated linear alkanes C(n)H(2n+2) prefer an extended all-trans conformation before cohesive forces between the chain ends induce a folded hairpin structure for longer chains. It is shown by Raman spectroscopy at 100-150 K that the folded structure becomes more stable beyond n(C) = 17 or 18 carbon atoms. High-level quantum-chemical calculations yield n(C) = 17 ± 1 as the critical chain length."],["dc.identifier.doi","10.1002/anie.201202894"],["dc.identifier.pmid","22907923"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/9894"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/88879"],["dc.identifier.url","https://publications.goettingen-research-online.de/handle/2/65227"],["dc.language.iso","en"],["dc.notes.intern","Merged from goescholar"],["dc.relation.eissn","1521-3773"],["dc.relation.issn","1433-7851"],["dc.rights","CC BY 4.0"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","The last globally stable extended alkane"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","Advance Article"],["dc.bibliographiccitation.firstpage","4885"],["dc.bibliographiccitation.issue","27"],["dc.bibliographiccitation.journal","Soft Matter"],["dc.bibliographiccitation.lastpage","4901"],["dc.bibliographiccitation.volume","10"],["dc.contributor.author","Lüttschwager, Nils O. B."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2021-11-22T14:31:25Z"],["dc.date.available","2021-11-22T14:31:25Z"],["dc.date.issued","2014"],["dc.description.abstract","Linear alkanes CnH2n+2 in vacuum isolation are finite models for an infinite polyethylene chain. Using spontaneous Raman scattering in supersonic jet expansions for n = 13–21 in different spectral ranges, we determine the minimal chain length nh for the cohesion-driven folding of the preferred extended all-trans conformation into a hairpin structure. We treat fully stretched all-trans alkanes as molecular “nanorods” and derive Young's modulus E for the stretching of an isolated single-strand polyethylene fibre by extrapolating the longitudinal acoustic mode to infinite chain length. Two key quality parameters for accurate intra- and intermolecular force fields of hydrocarbons (nh = 18 ± 1, E = 305 ± 5 GPa) are thus derived with high accuracy from experimental spectroscopy."],["dc.identifier.doi","10.1039/c4sm00508b"],["dc.identifier.fs","608589"],["dc.identifier.isi","000338123700016"],["dc.identifier.pmid","24866111"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/10163"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/93376"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-339"],["dc.notes.intern","Migrated from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.eissn","1744-6848"],["dc.relation.issn","1744-6848"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.rights","CC BY 3.0"],["dc.rights.access","openAccess"],["dc.rights.uri","https://creativecommons.org/licenses/by/3.0"],["dc.subject","Linear alkanes"],["dc.title","Stretching and folding of 2-nanometer hydrocarbon rods"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","482"],["dc.bibliographiccitation.issue","1"],["dc.bibliographiccitation.journal","Angewandte Chemie"],["dc.bibliographiccitation.lastpage","485"],["dc.bibliographiccitation.volume","125"],["dc.contributor.author","Lüttschwager, Nils O. B."],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2019-07-09T11:54:57Z"],["dc.date.available","2019-07-09T11:54:57Z"],["dc.date.issued","2013"],["dc.description.abstract","Die Mutter aller Faltung: Kalte, isolierte lineare Alkane CnH2n+2 bevorzugen eine gestreckte all-trans-Konformation, bis Kohäsionskräfte zwischen den Kettenenden bei größerer Kettenlänge eine gefaltete Haarnadel-Struktur erzwingen. Mit Raman-Spektroskopie bei 100–150 K wird gezeigt, dass die gefaltete Struktur spätestens jenseits von nc=17 oder 18 Kohlenstoffatomen stabiler wird. Quantenchemische Rechnungen finden nc=17±1 als kritische Kettenlänge."],["dc.identifier.doi","10.1002/ange.201202894"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/9893"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/60765"],["dc.language.iso","de"],["dc.notes.intern","Merged from goescholar"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Das letzte Alkan mit gestreckter Grundzustandskonformation"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","submitted_version"],["dspace.entity.type","Publication"]]