Suhm, Martin A.

[["dc.bibliographiccitation.firstpage","16065"],["dc.bibliographiccitation.issue","38"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","16073"],["dc.bibliographiccitation.volume","15"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Scharge, Tina"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T09:29:39Z"],["dc.date.available","2018-11-07T09:29:39Z"],["dc.date.issued","2013"],["dc.description.abstract","Supersonic jet FTIR spectra of the OH stretching vibrations in complexes of mono-, di- and trifluoroethanol with water are presented. In contrast to the non-fluorinated ethanol case, the fluorinated alcohols are all shown to act as O-H center dot center dot center dot O hydrogen bond donors towards water. This is found to be mostly a consequence of the intramolecular electron-withdrawing effect of the fluorine atoms and, with decreasing importance for increasing fluorination, due to the attractive intermolecular contact between one of the dangling water OH groups and the fluorine atoms. The findings provide a stepwise rationalization for the hydrophobic properties of the pharmaceutically important trifluoromethyl group."],["dc.description.sponsorship","DFG (German Research Foundation) [SFB 357, Su121/4]"],["dc.identifier.doi","10.1039/c3cp53115e"],["dc.identifier.isi","000324412300046"],["dc.identifier.pmid","23965951"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/10178"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/31092"],["dc.notes.intern","Merged from goescholar"],["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.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","From hydrogen bond donor to acceptor: the effect of ethanol fluorination on the first solvating water molecule"],["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","9899"],["dc.bibliographiccitation.issue","15"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","9909"],["dc.bibliographiccitation.volume","17"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Otto, Katharina E."],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2021-11-22T14:31:30Z"],["dc.date.available","2021-11-22T14:31:30Z"],["dc.date.issued","2015-04-21"],["dc.description.abstract","The intramolecular OH···F hydrogen bond in 3,3,3-trifluoropropanol (TFP) exerts a subtle stabilizing effect that, when compared to the non-fluorinated analog, reorders the five distinguishable conformers and widens the gap between the two most stable structures. Here, we combine findings from Raman spectroscopy in supersonic expansions and high-level quantum-chemical calculations to bracket the energy difference between the two most stable TFP structures at 1.7(5) kJ mol(-1). The torsional potential energy surface suggests consecutive backbone and OH torsional motions for the conformer interconversion, which are discussed in the framework of supersonic jet cooling as a function of nozzle temperature. The picture of a bistable cold molecule with trans or gauche backbone emerges, in which the OH group controls the energy difference and modulates the high barrier separating the heavy atom frames."],["dc.description.sponsorship","German Research Foundation [DFG SU 121/2-2]"],["dc.identifier.doi","10.1039/c4cp05868b"],["dc.identifier.isi","000352270700034"],["dc.identifier.pmid","25776939"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/11809"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/93382"],["dc.language","eng"],["dc.language.iso","en"],["dc.notes.intern","Migrated from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9084"],["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","trifluoropropanol; heavy atom frames;"],["dc.title","Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol."],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","3739"],["dc.bibliographiccitation.issue","5"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","3745"],["dc.bibliographiccitation.volume","18"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Andersen, J. M."],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Larsen, Rene Wugt"],["dc.date.accessioned","2018-11-07T10:18:18Z"],["dc.date.available","2018-11-07T10:18:18Z"],["dc.date.issued","2016"],["dc.description.abstract","FTIR spectra of the methanol dimer trapped in neon matrices are presented. The fundamental, overtone and combination bands involving the donor OH libration and stretching motions were observed in order to extract relevant anharmonicity constants. We find a stretching-libration coupling constant of +43(5) cm(-1) and a diagonal librational anharmonicity constant of -71(5) cm(-1). The spectra are compared to a number of VPT2 calculations and a torsionally localized monomer model in order to enhance previous explanations of the observable OH stretching red-shift upon dimerization."],["dc.identifier.doi","10.1039/c5cp07387a"],["dc.identifier.isi","000369508100043"],["dc.identifier.pmid","26763101"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/12852"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/41409"],["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.rights.access","openAccess"],["dc.title","The donor OH stretching-libration dynamics of hydrogen-bonded methanol dimers in cryogenic matrices"],["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","3738"],["dc.bibliographiccitation.issue","7"],["dc.bibliographiccitation.journal","Chemical Science"],["dc.bibliographiccitation.lastpage","3745"],["dc.bibliographiccitation.volume","6"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2015-07-17T08:29:18Z"],["dc.date.accessioned","2021-10-27T13:12:18Z"],["dc.date.available","2015-07-17T08:29:18Z"],["dc.date.available","2021-10-27T13:12:18Z"],["dc.date.issued","2015"],["dc.description.abstract","An FTIR spectroscopic study of the elusive hydrogen-bonded methanol–ethene complex, the most elementary example for weak intermolecular alcohol hydrogen bonding to a p cloud, is presented. By isolating the complex in a supersonic jet, the rigorous comparability to high-level quantum chemical calculations is ensured. In stark contrast to classical hydrogen bonds, experimental overtone analysis reveals the harmonic oscillator approximation for the OH red shift to be accurate. Harmonic calculations up to explicitly correlated local coupled-cluster level are thus found to agree very well with experiment. The experimental OH values for the red shift (45 cm 1), the small change in diagonal anharmonicity ( 3 cm 1) and the overtone intensity attenuation (2 102-fold) together with theoretical predictions for the preferred structural arrangement and the zero-point-corrected dissociation energy (8 kJ mol 1) may thus be regarded as definitive reference values for related systems and for more approximate computational methods. In particular, MP2 calculations are shown to fail for this kind of weak intermolecular interaction."],["dc.description.sponsorship","German Research Foundation [Su 121/4]"],["dc.identifier.doi","10.1039/c5sc01002k"],["dc.identifier.isi","000356176200010"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/11976"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/91679"],["dc.language.iso","en"],["dc.notes.intern","Migrated from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation.eissn","2041-6539"],["dc.relation.issn","2041-6539"],["dc.relation.issn","2041-6520"],["dc.relation.orgunit","Fakultät für Chemie"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.rights","Goescholar"],["dc.rights.access","openAccess"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.subject","alkenes; methanol– ethene prototype; FTIR spectroscopic"],["dc.title","Soft hydrogen bonds to alkenes: the methanol–ethene prototype under experimental and theoretical scrutiny"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.version","published_version"],["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","Altnoeder, Jonas"],["dc.contributor.author","Poblotzki, Anja"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2018-11-07T10:03:16Z"],["dc.date.available","2018-11-07T10:03:16Z"],["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 pi 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 pi-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.description.sponsorship","Deutsche Forschungsgemeinschaft (DFG) [SU 121/4, SPP 1807]"],["dc.identifier.doi","10.1039/c5cp01545f"],["dc.identifier.isi","000354195300069"],["dc.identifier.pmid","25913024"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/11810"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/38422"],["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.rights.access","openAccess"],["dc.title","To pi or not to pi - how does methanol dock onto anisole?"],["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"]]