Obenchain, Daniel

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[["dc.bibliographiccitation.firstpage","7016"],["dc.bibliographiccitation.issue","13"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","7020"],["dc.bibliographiccitation.volume","21"],["dc.contributor.author","Gao, Shuang"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Lei, Juncheng"],["dc.contributor.author","Feng, Gang"],["dc.contributor.author","Herbers, Sven"],["dc.contributor.author","Gou, Qian"],["dc.contributor.author","Grabow, Jens-Uwe"],["dc.date.accessioned","2020-11-23T15:55:24Z"],["dc.date.available","2020-11-23T15:55:24Z"],["dc.date.issued","2019"],["dc.identifier.doi","10.1039/C9CP00055K"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69076"],["dc.relation.issn","1463-9076"],["dc.relation.issn","1463-9084"],["dc.title","Tetrel bonds and conformational equilibria in the formamide–CO2 complex: a rotational study"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","14664"],["dc.bibliographiccitation.issue","21"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","14670"],["dc.bibliographiccitation.volume","20"],["dc.contributor.author","Luková, Kateřina"],["dc.contributor.author","Nesvadba, Radim"],["dc.contributor.author","Uhlíková, Tereza"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Wachsmuth, Dennis"],["dc.contributor.author","Grabow, Jens-Uwe"],["dc.contributor.author","Urban, Štěpán"],["dc.date.accessioned","2020-11-23T15:55:39Z"],["dc.date.available","2020-11-23T15:55:39Z"],["dc.date.issued","2018-05-30"],["dc.description.abstract","The saturated part of the 1,2,3,4-tetrahydroquinoline (THQ) molecule allows for the possibility of multiple conformers' existence. High-resolution microwave spectroscopy, supported by high-level quantum chemistry calculations, was used to determine the precise molecular structures of the conformers of THQ. Via the MP2 calculations, we were able to discriminate four stable conformations, i.e. two pairs of energetically equivalent enantiomorphic conformers. The results of the calculations also indicate that energetically non-equivalent conformers are separated by a low energy barrier (104 cm-1) that allows for conformational cooling to occur. The high resolution rotational spectrum with resolved hyperfine structure in the frequency range of 7-20 GHz was obtained using both the In-phase/quadrature-phase-Modulation Passage-Acquired-Coherence Technique (IMPACT) and the coaxially oriented beam resonator arrangement (COBRA) to perform Fourier transform microwave (FTMW) spectroscopy. The precise values of the rotational constants, 14N nuclear hyperfine coupling parameters and centrifugal distortion parameters were determined from the measured transition frequencies. Based on our experimental results, only the most stable enantiomeric pair of THQ contributes to the rotational spectrum under the conditions of our experiment as the less stable conformers seem to efficiently relax to the lower energy conformers. Thus the experimentally evaluated molecular constants unambiguously define the lowest energy conformer of 1,2,3,4-tetrahydroquinoline."],["dc.identifier.doi","10.1039/c8cp00953h"],["dc.identifier.pmid","29770426"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69079"],["dc.language.iso","en"],["dc.relation.eissn","1463-9084"],["dc.title","Ab initio conformational analysis of 1,2,3,4-tetrahydroquinoline and the high-resolution rotational spectrum of its lowest energy conformer"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.contributor.author","Grabow, Jens-Uwe"],["dc.contributor.author","Frank, Irmgard"],["dc.contributor.author","Wachsmuth, Dennis"],["dc.contributor.author","Herbers, Sven"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Kraus, Peter"],["dc.date.accessioned","2020-11-23T15:55:09Z"],["dc.date.available","2020-11-23T15:55:09Z"],["dc.date.issued","2020"],["dc.identifier.doi","10.26434/chemrxiv.11555580"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69073"],["dc.title","Xe···OCS: Relatively Straightforward?"],["dc.type","preprint"],["dc.type.internalPublication","unknown"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","96"],["dc.bibliographiccitation.journal","Journal of Molecular Spectroscopy"],["dc.bibliographiccitation.lastpage","101"],["dc.bibliographiccitation.volume","343"],["dc.contributor.author","Herbers, Sven"],["dc.contributor.author","Wachsmuth, Dennis"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Grabow, Jens-Uwe"],["dc.date.accessioned","2020-11-23T15:55:49Z"],["dc.date.available","2020-11-23T15:55:49Z"],["dc.date.issued","2018"],["dc.identifier.doi","10.1016/j.jms.2017.10.006"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69081"],["dc.relation.issn","0022-2852"],["dc.title","Rotational characterization of methyl methacrylate: Internal dynamics and structure determination"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","5615"],["dc.bibliographiccitation.issue","10"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","5624"],["dc.bibliographiccitation.volume","22"],["dc.contributor.author","Kraus, Peter"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Herbers, Sven"],["dc.contributor.author","Wachsmuth, Dennis"],["dc.contributor.author","Frank, Irmgard"],["dc.contributor.author","Grabow, Jens-Uwe"],["dc.date.accessioned","2020-11-23T15:55:19Z"],["dc.date.available","2020-11-23T15:55:19Z"],["dc.date.issued","2020-03-14"],["dc.description.abstract","We report a benchmark-quality equilibrium-like structure of the XeOCS complex, obtained from microwave spectroscopy. The experiments are supported by a wide array of highly accurate calculations, expanding the analysis to the complexes of He, Ne, Ar, Kr, Xe, and Hg with OCS. We investigate the trends in the structures and binding energies of the complexes. The assumption that the structure of the monomers does not change significantly upon forming a weakly bound complex is also tested. An attempt at reproducing the r structure of the XeOCS complex with correlated wavefunction theory is made, highlighting the importance of relativistic effects, large basis sets, and inclusion of diffuse functions in extrapolation recipes."],["dc.identifier.doi","10.1039/d0cp00334d"],["dc.identifier.pmid","32101224"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69075"],["dc.language.iso","en"],["dc.relation.eissn","1463-9084"],["dc.title","XeOCS: relatively straightforward?"],["dc.type","journal_article"],["dc.type.internalPublication","unknown"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

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[["dc.bibliographiccitation.firstpage","124306"],["dc.bibliographiccitation.issue","12"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","154"],["dc.contributor.author","Lu, Tao"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Zhang, Jiaqi"],["dc.contributor.author","Grabow, Jens-Uwe"],["dc.contributor.author","Feng, Gang"],["dc.date.accessioned","2021-04-14T08:28:29Z"],["dc.date.available","2021-04-14T08:28:29Z"],["dc.date.issued","2021"],["dc.identifier.doi","10.1063/5.0043615"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/82619"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-399"],["dc.relation.eissn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.title","Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","21"],["dc.bibliographiccitation.journal","Journal of Molecular Spectroscopy"],["dc.bibliographiccitation.lastpage","26"],["dc.bibliographiccitation.volume","344"],["dc.contributor.author","Nair, K. P. Rajappan"],["dc.contributor.author","Herbers, Sven"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Grabow, Jens-Uwe"],["dc.contributor.author","Lesarri, Alberto"],["dc.date.accessioned","2020-11-23T15:55:35Z"],["dc.date.available","2020-11-23T15:55:35Z"],["dc.date.issued","2018"],["dc.identifier.doi","10.1016/j.jms.2017.10.003"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69078"],["dc.relation.issn","0022-2852"],["dc.title","The low internal rotation barriers of halogenated toluenes: Rotational spectrum of 2,4-difluorotoluene"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","119120"],["dc.bibliographiccitation.journal","Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy"],["dc.bibliographiccitation.volume","247"],["dc.contributor.author","Nair, K. P. Rajappan"],["dc.contributor.author","Herbers, Sven"],["dc.contributor.author","Bailey, William C."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Lesarri, Alberto"],["dc.contributor.author","Grabow, Jens-Uwe"],["dc.contributor.author","Nguyen, Ha Vinh Lam"],["dc.date.accessioned","2020-11-23T15:55:05Z"],["dc.date.available","2020-11-23T15:55:05Z"],["dc.date.issued","2020-10-27"],["dc.description.abstract","2-Chloro-4-fluorotoluene was investigated using a combination of molecular jet Fourier transform microwave spectroscopy in the frequency range from 5 to 21 GHz and quantum chemistry. The molecule experiences an internal rotation of the methyl group, which causes fine splittings of all rotational transitions into doublets with separation on the order of a few tens of kHz. In addition, hyperfine effects originating from the chlorine nuclear quadrupole moment coupling its nuclear spin to the end-over-end rotation of the molecule are observed. The torsional barrier was derived using both the rho and the combined-axis-method, giving a value of 462.5(41) cm-1. Accurate rotational constants and quadrupole coupling constants were determined for the 35Cl and 37Cl isotopologues and compared with Bailey's semi-experimental quantum chemical predictions. The gas phase molecular structure was deduced from the experimental rotational constants supplemented with those calculated by quantum chemistry at various levels of theory. The values of the methyl torsional barrier and chlorine nuclear quadrupole coupling constants were compared with the theoretical predictions and with those of other chlorotoluene derivatives."],["dc.identifier.doi","10.1016/j.saa.2020.119120"],["dc.identifier.pmid","33189979"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69072"],["dc.language.iso","en"],["dc.relation.eissn","1873-3557"],["dc.relation.issn","1386-1425"],["dc.title","Internal rotation and chlorine nuclear quadrupole coupling in 2-chloro-4-fluorotoluene explored by microwave spectroscopy and quantum chemistry"],["dc.type","journal_article"],["dc.type.internalPublication","unknown"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]