Suhm, Martin A.

[["dc.bibliographiccitation.firstpage","23610"],["dc.bibliographiccitation.issue","41"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","23624"],["dc.bibliographiccitation.volume","23"],["dc.contributor.author","Medel, Robert"],["dc.contributor.author","Camiruaga, Ander"],["dc.contributor.author","Saragi, Rizalina Tama"],["dc.contributor.author","Pinacho, Pablo"],["dc.contributor.author","Pérez, Cristóbal"],["dc.contributor.author","Schnell, Melanie"],["dc.contributor.author","Lesarri, Alberto"],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Fernández, José A."],["dc.date.accessioned","2021-12-01T09:23:16Z"],["dc.date.available","2021-12-01T09:23:16Z"],["dc.date.issued","2021"],["dc.description.abstract","A multi-methodological investigation on the transiently chiral benzyl alcohol reveals a consistent preference for homochiral aggregation from the dimer to the tetramer."],["dc.description.abstract","Molecular aggregation is of paramount importance in many chemical processes, including those in living beings. Thus, characterization of the intermolecular interactions is an important step in its understanding. We describe here the aggregation of benzyl alcohol at the molecular level, a process governed by a delicate equilibrium between OH⋯O and OH⋯π hydrogen bonds and dispersive interactions. Using microwave, FTIR, Raman and mass-resolved double-resonance IR/UV spectroscopic techniques, we explored the cluster growth up to the tetramer and found a complex landscape, partly due to the appearance of multiple stereoisomers of very similar stability. Interestingly, a consistently homochiral synchronization of transiently chiral monomer conformers was observed during cluster growth to converge in the tetramer, where the fully homochiral species dominates the potential energy surface. The data on the aggregation of benzyl alcohol also constitute an excellent playground to fine-tune the parameters of the most advanced functionals."],["dc.description.abstract","A multi-methodological investigation on the transiently chiral benzyl alcohol reveals a consistent preference for homochiral aggregation from the dimer to the tetramer."],["dc.description.abstract","Molecular aggregation is of paramount importance in many chemical processes, including those in living beings. Thus, characterization of the intermolecular interactions is an important step in its understanding. We describe here the aggregation of benzyl alcohol at the molecular level, a process governed by a delicate equilibrium between OH⋯O and OH⋯π hydrogen bonds and dispersive interactions. Using microwave, FTIR, Raman and mass-resolved double-resonance IR/UV spectroscopic techniques, we explored the cluster growth up to the tetramer and found a complex landscape, partly due to the appearance of multiple stereoisomers of very similar stability. Interestingly, a consistently homochiral synchronization of transiently chiral monomer conformers was observed during cluster growth to converge in the tetramer, where the fully homochiral species dominates the potential energy surface. The data on the aggregation of benzyl alcohol also constitute an excellent playground to fine-tune the parameters of the most advanced functionals."],["dc.identifier.doi","10.1039/D1CP03508H"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/94603"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-478"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.title","Rovibronic signatures of molecular aggregation in the gas phase: subtle homochirality trends in the dimer, trimer and tetramer of benzyl alcohol"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","25538"],["dc.bibliographiccitation.issue","44"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","25551"],["dc.bibliographiccitation.volume","22"],["dc.contributor.author","Medel, Robert"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2021-04-14T08:26:35Z"],["dc.date.available","2021-04-14T08:26:35Z"],["dc.date.issued","2020"],["dc.identifier.doi","10.1039/d0cp04825a"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/82002"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-399"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.title","Understanding benzyl alcohol aggregation by chiral modification: the pairing step"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","5629"],["dc.bibliographiccitation.issue","9"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","5643"],["dc.bibliographiccitation.volume","23"],["dc.contributor.author","Medel, Robert"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2021-06-01T10:50:54Z"],["dc.date.available","2021-06-01T10:50:54Z"],["dc.date.issued","2021"],["dc.description.abstract","Affordable predictions for absolute OH stretching fundamental wavenumbers of alcohols with conformational accuracy are possible when the different deficiencies of quantum chemical methods are empirically corrected."],["dc.description.abstract","A model is presented for the prediction of OH stretching fundamental wavenumbers of alcohol conformers in the gas phase by application of a small set of empirical anharmonicity corrections to calculations in the harmonic approximation. In contrast to the popular application of a uniform scaling factor, the local chemical structure of the alcohol is taken into account to greatly improve accuracy. Interestingly, different correction patterns emerge for results of hybrid density functional (B3LYP-D3 and PBE0-D3) and wave-function-based methods (SCS-LMP2, LCCSD(T )-F12a and CCSD(T)-F12a 1D). This raises questions about electronic structure deficiencies in these methods and differences in anharmonicity between alcohols. After its initial construction on the basis of literature assignments the model is tested with Raman jet spectroscopy of propargyl alcohol, cyclohexanol, borneol, isopinocampheol and 2-methylbutan-2-ol. For propargyl alcohol a spectral splitting attributed to tunneling is resolved. PBE0-D3 is identified as a well performing and broadly affordable electronic structure method for this model. A mean absolute error of 1.3 cm −1 and a maximum absolute error of 3 cm −1 result for 46 conformers of 24 alcohols in a 60 cm −1 range, when a single parameter is adjusted separately for each alcohol substitution class (methanol, primary, secondary, tertiary)."],["dc.identifier.doi","10.1039/D1CP00342A"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/86816"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-425"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.title","Predicting OH stretching fundamental wavenumbers of alcohols for conformational assignment: different correction patterns for density functional and wave-function-based methods"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["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.firstpage","8261"],["dc.bibliographiccitation.issue","24"],["dc.bibliographiccitation.journal","Angewandte Chemie"],["dc.bibliographiccitation.lastpage","8265"],["dc.bibliographiccitation.volume","131"],["dc.contributor.author","Medel, Robert"],["dc.contributor.author","Stelbrink, Caroline"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2021-12-08T12:30:10Z"],["dc.date.available","2021-12-08T12:30:10Z"],["dc.date.issued","2019"],["dc.identifier.doi","10.1002/ange.201901687"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/96343"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-476"],["dc.relation.eissn","1521-3757"],["dc.relation.issn","0044-8249"],["dc.title","Vibrational Signatures of Chirality Recognition Between α‐Pinene and Alcohols for Theory Benchmarking"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","8177"],["dc.bibliographiccitation.issue","24"],["dc.bibliographiccitation.journal","Angewandte Chemie. International Edition"],["dc.bibliographiccitation.lastpage","8181"],["dc.bibliographiccitation.volume","58"],["dc.contributor.author","Medel, Robert"],["dc.contributor.author","Stelbrink, Caroline"],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2020-09-21T13:30:07Z"],["dc.date.available","2020-09-21T13:30:07Z"],["dc.date.issued","2019"],["dc.identifier.doi","10.1002/anie.201901687"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/67852"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-339"],["dc.relation.eissn","1521-3773"],["dc.relation.issn","1433-7851"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Vibrational Signatures of Chirality Recognition Between α‐Pinene and Alcohols for Theory Benchmarking"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]