Suhm, Martin A.

[["dc.bibliographiccitation.firstpage","25975"],["dc.bibliographiccitation.issue","37"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","25983"],["dc.bibliographiccitation.volume","18"],["dc.contributor.author","Medcraft, Chris"],["dc.contributor.author","Zinn, Sabrina"],["dc.contributor.author","Schnell, Melanie"],["dc.contributor.author","Poblotzki, Anja"],["dc.contributor.author","Altnoeder, Jonas"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Bernhard, Dominic"],["dc.contributor.author","Stamm, Anke"],["dc.contributor.author","Dietrich, Fabian"],["dc.contributor.author","Gerhards, Markus"],["dc.date.accessioned","2018-11-07T10:07:09Z"],["dc.date.available","2018-11-07T10:07:09Z"],["dc.date.issued","2016"],["dc.description.abstract","Dispersion interactions are omnipresent in intermolecular interactions, but their respective contributions are difficult to predict. Aromatic ethers offer competing docking sites for alcohols: the ether oxygen as a well known hydrogen bond acceptor, but also the aromatic pi system. The interaction with two aromatic moieties in diphenyl ether can tip the balance towards pi binding. We use a multi-spectroscopic approach to study the molecular recognition, the structure and internal dynamics of the diphenyl ether-methanol complex, employing infrared, infrared-ultraviolet and microwave spectroscopy. We find that the conformer with the hydroxy group of the alcohol binding to one aromatic pi cloud and being coordinated by an aromatic C-H bond of the other phenyl group is preferred. Depending on the expansion conditions in the supersonic jet, we observe a second conformer, which exhibits a hydrogen bond to the ether oxygen and is higher in energy."],["dc.identifier.doi","10.1039/c6cp03557d"],["dc.identifier.isi","000385172600021"],["dc.identifier.pmid","27722486"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/39228"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Aromatic embedding wins over classical hydrogen bonding - a multi-spectroscopic approach for the diphenyl ether-methanol complex"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","101105"],["dc.bibliographiccitation.issue","10"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","141"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Mata, Ricardo A."],["dc.date.accessioned","2018-11-07T09:35:17Z"],["dc.date.available","2018-11-07T09:35:17Z"],["dc.date.issued","2014"],["dc.description.abstract","The discrepancy between experimental and harmonically predicted shifts of the OH stretching fundamental of methanol upon hydrogen bonding to a second methanol unit is too large to be blamed mostly on diagonal and off-diagonal anharmonicity corrections. It is shown that a decisive contribution comes from post-MP2 electron correlation effects, which appear not to be captured by any of the popular density functionals. We also identify that the major deficiency is in the description of the donor OH bond. Together with estimates for the electronic and harmonically zero-point corrected dimer binding energies, this work provides essential constraints for a quantitative description of this simple hydrogen bond. The spectroscopic dissociation energy is predicted to be larger than 18 kJ/mol and the harmonic OH-stretching fundamental shifts by about -121 cm(-1) upon dimerization, somewhat more than in the anharmonic experiment (-111 cm(-1)). (C) 2014 AIP Publishing LLC."],["dc.description.sponsorship","German Research Foundation [Su 121/4-1]"],["dc.identifier.doi","10.1063/1.4895728"],["dc.identifier.isi","000342209400005"],["dc.identifier.pmid","25217897"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/32351"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Inst Physics"],["dc.relation.issn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1921"],["dc.bibliographiccitation.issue","5"],["dc.bibliographiccitation.journal","Angewandte Chemie. International Edition"],["dc.bibliographiccitation.lastpage","1924"],["dc.bibliographiccitation.volume","55"],["dc.contributor.author","Gottschalk, Hannes C."],["dc.contributor.author","Altnoeder, Jonas"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T10:19:10Z"],["dc.date.available","2018-11-07T10:19:10Z"],["dc.date.issued","2016"],["dc.description.abstract","The supramolecular docking of methanol to anisole may occur via an OH center dot center dot center dot O hydrogen bond or via an OH center dot center dot center dot pi contact. The subtle balance between these two structures can be varied in supersonic jets by one order of magnitude through single to triple methylation of the aromatic ring and introduction of a single tert-butyl substituent, as evidenced by infrared spectroscopy. This steep variation makes it possible to assess the accuracy of relative quantum-chemical energy predictions on a kJ mol(-1) level, promising insights into inductive, mesomeric, and dispersive effects. The zero-point-corrected B3LYP-D3/aVTZ level is shown to provide an accurate relative description of the two very different hydrogen bonds, similar to a wavefunction-based protocol including CCSD(T) corrections applied to the same structures. M06-2X alone systematically overestimates the stability of pi coordination."],["dc.identifier.doi","10.1002/anie.201508481"],["dc.identifier.isi","000369854000063"],["dc.identifier.pmid","26695475"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/41611"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-v C H Verlag Gmbh"],["dc.relation.issn","1521-3773"],["dc.relation.issn","1433-7851"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Control over the Hydrogen-Bond Docking Site in Anisole by Ring Methylation"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1723"],["dc.bibliographiccitation.issue","9"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory"],["dc.bibliographiccitation.lastpage","1730"],["dc.bibliographiccitation.volume","119"],["dc.contributor.author","Medel, Robert"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T09:59:47Z"],["dc.date.available","2018-11-07T09:59:47Z"],["dc.date.issued","2015"],["dc.description.abstract","Complexes of t-butyl alcohol with norbornene and its monocyclic constituents cyclopentene and cyclohexene are studied via their OH stretching fundamental transitions in supersonic jet expansions. Compared to OH....OH hydrogen bonds, the spectral shifts due to OH.....pi bonding in the mixed dimers are reduced by a factor of 2. Mixed trimers show substantially different spectral signatures due to cooperative effects. Regioselective docking on the two sides of the double bond in norbornene is observed. Harmonic modeling of the spectra using dispersion-corrected hybrid functionals is quite successful, suggesting a high predictive power for this poorly explored class of complexes between alcohols and alkenes."],["dc.description.sponsorship","German Research Foundation (DFG) [Su 121/4-1]"],["dc.identifier.doi","10.1021/jp508424p"],["dc.identifier.isi","000350840800032"],["dc.identifier.pmid","25375242"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/37666"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Chemical Soc"],["dc.publisher.place","Washington"],["dc.relation.conference","25th Austin Symposium on Molecular Structure and Dynamics"],["dc.relation.eventlocation","Dallas, TX"],["dc.relation.issn","1089-5639"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Molecular Docking via Olefinic OH center dot center dot center dot pi Interactions: A Bulky Alkene Model System and Its Cooperativity"],["dc.type","conference_paper"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","174314"],["dc.bibliographiccitation.issue","17"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","141"],["dc.contributor.author","Kollipost, Franz"],["dc.contributor.author","Andersen, J. M."],["dc.contributor.author","Mahler, D. W."],["dc.contributor.author","Heimdal, J."],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Larsen, Rene Wugt"],["dc.date.accessioned","2018-11-07T09:32:42Z"],["dc.date.available","2018-11-07T09:32:42Z"],["dc.date.issued","2014"],["dc.description.abstract","The effect of strong intermolecular hydrogen bonding on torsional degrees of freedom is investigated by far-infrared absorption spectroscopy for different methanol dimer isotopologues isolated in supersonic jet expansions or embedded in inert neon matrices at low temperatures. For the vacuum-isolated and Ne-embedded methanol dimer, the hydrogen bond OH librational mode of the donor subunit is finally observed at similar to 560 cm (1), blue-shifted by more than 300 cm (1) relative to the OH torsional fundamental of the free methanol monomer. The OH torsional mode of the acceptor embedded in neon is observed at similar to 286 cm (1). The experimental findings are held against harmonic predictions from local coupled-cluster methods with single and double excitations and a perturbative treatment of triple excitations [LCCSD(T)] and anharmonic. VPT2 corrections at canonical MP2 and density functional theory (DFT) levels in order to quantify the contribution of vibrational anharmonicity for this important class of intermolecular hydrogen bond vibrational motion. (C) 2014 AIP Publishing LLC."],["dc.identifier.doi","10.1063/1.4900922"],["dc.identifier.isi","000344782200029"],["dc.identifier.pmid","25381521"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/31807"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Inst Physics"],["dc.relation.issn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","The effect of hydrogen bonding on torsional dynamics: A combined far-infrared jet and matrix isolation study of methanol dimer"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1955"],["dc.bibliographiccitation.issue","5"],["dc.bibliographiccitation.journal","Angewandte Chemie"],["dc.bibliographiccitation.lastpage","1959"],["dc.bibliographiccitation.volume","128"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Gottschalk, Hannes C."],["dc.contributor.author","Altnöder, Jonas"],["dc.contributor.author","Suhm, Martin A."],["dc.creator.author","Jonas Altnöder"],["dc.creator.author","Matthias Heger"],["dc.creator.author","Martin A. Suhm"],["dc.creator.author","Hannes C. Gottschalk"],["dc.date.accessioned","2022-05-19T13:24:02Z"],["dc.date.available","2022-05-19T13:24:02Z"],["dc.date.issued","2016"],["dc.description.abstract","Ein Methanolmolekül kann mit seiner OH-Gruppe entweder über einen OH⋅⋅⋅O- oder einen OH⋅⋅⋅π-Kontakt an ein Anisolmolekül binden. Wie durch FTIR-Absorptionsspektroskopie nachgewiesen wird, lässt sich das Verhältnis der Häufigkeiten dieser beiden Motive in Überschallexpansionen um eine Größenordnung verändern, indem Anisol am aromatischen Ring ein- bis dreifach methyliert oder mit einer tert-Butylgruppe substituiert wird. Diese starke Abhängigkeit vom Methylierungsgrad liefert einen auf kJ mol−1 genauen Maßstab für die Vorhersagequalität quantenchemischer Methoden und kann zu einem besseren Verständnis von induktiven, mesomeren und dispersionsgesteuerten Effekten beitragen. Auf B3LYP-D3/aVTZ-Niveau mit Schwingungsnullpunktkorrektur gelingt eine ausgewogene Beschreibung der beiden Wasserstoffbrückenmotive, wie auch mit einem Wellenfunktions-basierten Protokoll, das auf Einzelpunktrechnungen auf MP2- und CCSD(T)-Niveau an den optimierten Strukturen basiert. Dagegen überschätzt das M06-2X-Funktional systematisch die Stabilität des OH⋅⋅⋅π-Motivs."],["dc.identifier.doi","10.1002/ange.201508481"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/108121"],["dc.language.iso","de"],["dc.title","Ringmethylierung kontrolliert die Wasserstoffbrücken-Andockstelle bei Anisol"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","13045"],["dc.bibliographiccitation.issue","19"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","13052"],["dc.bibliographiccitation.volume","17"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Altnöder, Jonas"],["dc.contributor.author","Poblotzki, Anja"],["dc.creator.author","Jonas Altnöder"],["dc.creator.author","Anja Poblotzki"],["dc.creator.author","Matthias Heger"],["dc.creator.author","Martin A. Suhm"],["dc.date.accessioned","2022-05-19T13:01:07Z"],["dc.date.available","2022-05-19T13:01:07Z"],["dc.date.issued","2015"],["dc.description.abstract","Anisole offers two similarly attractive hydrogen bond acceptor sites to an incoming hydrogen bond donor: its oxygen atom and its delocalized π electron system. Electronic structure calculations up to the CCSD(T)/AVTZ level suggest an isoenergetic situation for methanol after harmonic zero point energy correction, within less than 1 kJ mol−1. Linear infrared absorption spectroscopy in the OH stretching fundamental range applied to a cold supersonic jet expansion of anisole and methanol in helium shows that the oxygen binding site is preferred, with about 20 times less π-bonded than O-bonded dimers despite the non-equilibrium collisional environment. Accidental band overlap is ruled out by OH overtone and OD stretching spectroscopy. Furthermore, the diagonal anharmonicity constant of the OH stretching mode is derived from experiment and reaches 80% of the monomer distortion found in the methanol dimer, as expected for a weaker hydrogen bond to the aromatically substituted oxygen. To reconcile these experimental findings with ab initio theory, accurate nuclear and electronic structure calculations involving AVQZ basis sets are required. Dispersion-corrected double-hybrid density functional theory provides a less expensive successful structural approach."],["dc.identifier.doi","10.1039/C5CP01545F"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/108120"],["dc.language.iso","en"],["dc.title","To π or not to π – how does methanol dock onto anisole?"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1510"],["dc.bibliographiccitation.issue","20"],["dc.bibliographiccitation.journal","International Journal of Quantum Chemistry"],["dc.bibliographiccitation.lastpage","1511"],["dc.bibliographiccitation.volume","115"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T09:50:11Z"],["dc.date.available","2018-11-07T09:50:11Z"],["dc.date.issued","2015"],["dc.identifier.doi","10.1002/qua.24958"],["dc.identifier.isi","000360750800008"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/35661"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell"],["dc.relation.issn","1097-461X"],["dc.relation.issn","0020-7608"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Comment on: \"Quantum Confinement in Hydrogen Bond\" by Carlos da Silva dos Santos, Elso Drigo Filho, and Regina Maria Ricotta, Int. J. Quantum Chem. 2015, 115, 765-770."],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.subtype","letter_note"],["dspace.entity.type","Publication"]]