Obenchain, Daniel

[["dc.bibliographiccitation.firstpage","114306"],["dc.bibliographiccitation.issue","11"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","141"],["dc.contributor.author","Grubbs, G. S."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Pickett, Herbert M."],["dc.contributor.author","Novick, Stewart E."],["dc.date.accessioned","2020-11-23T15:57:13Z"],["dc.date.available","2020-11-23T15:57:13Z"],["dc.date.issued","2014-09-21"],["dc.description.abstract","H2-AgCl has been observed on a Fourier transform microwave spectrometer equipped with laser ablation source and determined to be a dihydrogen complex. Transitions up to J = 3-2 have been measured and analyzed for four isotopologues of the complex containing ortho and para H2. The ortho and para spin states have been included in one fit, a deviation from the typical H2 complex. Rotational constants B and C, centrifugal distortion constants Δ(J) and Δ(JK), nuclear electric quadrupole coupling constants χ(aa), χ(bb), and χ(cc) for (35)Cl and (37)Cl have been fit for both spin states while nuclear spin-nuclear spin constants D(aa), D(bb), and D(cc), and nuclear spin-rotation constant C(aa) have been reported for the ortho spin state. Quantum chemical calculations predict a strong bonding interaction and the strength of the complex has been related to reported χ(aa) and Δ(J) values amongst a host of comparable species, including the AgCl monomer itself. Bond lengths have been determined for Ag-Cl, Ag-H2 center-of-mass, and H-H and are reported."],["dc.identifier.doi","10.1063/1.4895904"],["dc.identifier.pmid","25240357"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69096"],["dc.language.iso","en"],["dc.relation.eissn","1089-7690"],["dc.relation.haserratum","/handle/2/69091"],["dc.relation.issn","0021-9606"],["dc.title","H₂-AgCl: a spectroscopic study of a dihydrogen complex"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","17266"],["dc.bibliographiccitation.issue","26"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","17270"],["dc.bibliographiccitation.volume","17"],["dc.contributor.author","Lin, Wei"],["dc.contributor.author","Wu, Anan"],["dc.contributor.author","Lu, Xin"],["dc.contributor.author","Tang, Xiao"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Novick, Stewart E."],["dc.date.accessioned","2020-11-23T15:56:37Z"],["dc.date.available","2020-11-23T15:56:37Z"],["dc.date.issued","2015-07-14"],["dc.description.abstract","The rotational spectrum of trifluoroacetonitrile-water complex has been studied by pulsed-nozzle, Fourier transform microwave spectroscopy. Both a-type and b-type transitions have been observed. The rotational constants, centrifugal distortion constants, and the (14)N nuclear quadrupole coupling constants have been determined. The complex is T-shaped, with the oxygen atom from the water located 3.135 Å from the carbon atom of CF3 of the trifluoroacetonitrile molecule."],["dc.identifier.doi","10.1039/c5cp01550b"],["dc.identifier.pmid","26073642"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69092"],["dc.language.iso","en"],["dc.relation.eissn","1463-9084"],["dc.title","Internal dynamics in the molecular complex of CF3CN and H2O"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1"],["dc.bibliographiccitation.journal","Journal of Molecular Spectroscopy"],["dc.bibliographiccitation.lastpage","5"],["dc.bibliographiccitation.volume","324"],["dc.contributor.author","Grubbs, G. S."],["dc.contributor.author","Frank, Derek S."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Cooke, S. A."],["dc.contributor.author","Novick, Stewart E."],["dc.date.accessioned","2020-11-23T15:56:29Z"],["dc.date.available","2020-11-23T15:56:29Z"],["dc.date.issued","2016"],["dc.identifier.doi","10.1016/j.jms.2016.04.001"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69090"],["dc.relation.issn","0022-2852"],["dc.title","The pure rotational spectrum of a Claisen rearrangement precursor Allyl Phenyl Ether using CP-FTMW spectroscopy"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","17"],["dc.bibliographiccitation.journal","Journal of Molecular Spectroscopy"],["dc.bibliographiccitation.lastpage","22"],["dc.bibliographiccitation.volume","335"],["dc.contributor.author","Arsenault, Eric A."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Blake, Thomas A."],["dc.contributor.author","Cooke, S. A."],["dc.contributor.author","Novick, Stewart E."],["dc.date.accessioned","2020-11-23T15:56:03Z"],["dc.date.available","2020-11-23T15:56:03Z"],["dc.date.issued","2017"],["dc.identifier.doi","10.1016/j.jms.2017.03.014"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69084"],["dc.relation.issn","0022-2852"],["dc.title","A study of the conformational isomerism of 1-iodobutane by high resolution rotational spectroscopy"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","7145"],["dc.bibliographiccitation.issue","36"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory"],["dc.bibliographiccitation.lastpage","7151"],["dc.bibliographiccitation.volume","120"],["dc.contributor.author","Arsenault, Eric A."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Choi, Yoon Jeong"],["dc.contributor.author","Blake, Thomas A."],["dc.contributor.author","Cooke, S. A."],["dc.contributor.author","Novick, Stewart E."],["dc.date.accessioned","2020-11-23T15:56:12Z"],["dc.date.available","2020-11-23T15:56:12Z"],["dc.date.issued","2016-09-15"],["dc.description.abstract","Rotational transitions belonging to 2-iodobutane (sec-butyl-iodide, CH3CHICH2CH3) were measured over the frequency range 5.5-16.5 GHz via jet-pulsed Fourier transform microwave spectroscopy. The complete nuclear quadrupole coupling tensor of iodine, χ, was obtained for the gauche (g)-, anti (a)-, and gauche' (g')-conformers as well as the four (13)C isotopologues of the gauche species. Rotational constants, centrifugal distortion constants, quadrupole coupling constants, and nuclear spin-rotation constants were determined for each species. Changes in χ of the iodine nucleus, resulting from conformational and isotopic differences, are discussed. Isotopic substitution of g-2-iodobutane allowed for an rs structure to be determined for the carbon backbone. Additionally, isotopic substitution in conjunction with an ab initio structure allowed for a fit of various r0 structural parameters belonging to g-2-iodobutane."],["dc.identifier.doi","10.1021/acs.jpca.6b06938"],["dc.identifier.pmid","27556339"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69086"],["dc.language.iso","en"],["dc.relation.eissn","1520-5215"],["dc.relation.issn","1089-5639"],["dc.title","A Study of 2-Iodobutane by Rotational Spectroscopy"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","10475"],["dc.bibliographiccitation.issue","42"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory"],["dc.bibliographiccitation.lastpage","10480"],["dc.bibliographiccitation.volume","119"],["dc.contributor.author","Grubbs, G. S."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Frank, Derek S."],["dc.contributor.author","Novick, Stewart E."],["dc.contributor.author","Cooke, S. A."],["dc.contributor.author","Serrato, Agapito"],["dc.contributor.author","Lin, Wei"],["dc.date.accessioned","2020-11-23T15:56:25Z"],["dc.date.available","2020-11-23T15:56:25Z"],["dc.date.issued","2015-10-22"],["dc.description.abstract","This work reports the first known spectroscopic observation of the monohydrate and dihydrate complexes of perfluoropropionic acid (PFPA). The spectra have been observed using a chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer in the 7750 to 14,250 MHz region. The structures of the species have been confirmed with the aid of ab initio quantum chemical calculations. Rotational constants A, B, and C have been determined and reported for both species along with centrifugal distortion constants ΔJ, ΔJK, ΔK, δJ, δK for H2O-PFPA and ΔJ, ΔJK, and δJ for (H2O)2-PFPA. Effects due to large amplitude motions were not observable in these experiments. Structures of the complexes have been determined using a combination of experimental second moment values and ab initio results. The complexation of the -OH of one or two water molecules has been found to occur in the plane of the carboxylic acid group forming a six- or eight-member ring."],["dc.identifier.doi","10.1021/acs.jpca.5b08347"],["dc.identifier.pmid","26421936"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69089"],["dc.language.iso","en"],["dc.relation.eissn","1520-5215"],["dc.relation.issn","1089-5639"],["dc.title","A Study of the Monohydrate and Dihydrate Complexes of Perfluoropropionic Acid Using Chirped-Pulse Fourier Transform Microwave (CP-FTMW) Spectroscopy"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","084301"],["dc.bibliographiccitation.issue","8"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","143"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Frank, Derek S."],["dc.contributor.author","Novick, Stewart E."],["dc.contributor.author","Klemperer, William"],["dc.date.accessioned","2020-11-23T15:56:58Z"],["dc.date.available","2020-11-23T15:56:58Z"],["dc.date.issued","2015-08-28"],["dc.description.abstract","Rotational spectra of the weakly bound H2O-N2O complex and its HOD-N2O isotopologue in a supersonic jet are reported. Rotational constants of the singly substituted deuterium in water and each singly substituted nitrogen-15 are presented. Combinations of isotopic data and high level ab initio calculations place the water in a similar position to those of the isoelectronic H2O-CO2 complex, with a slight tilt of the OH towards the NNO axis. The deuterium nuclear quadrupole coupling constant places the deuterium on the O-H axis quasi-parallel to the NNO axis."],["dc.identifier.doi","10.1063/1.4928687"],["dc.identifier.pmid","26328837"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69093"],["dc.language.iso","en"],["dc.relation.eissn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.title","The position of deuterium in HOD-NNO as determined by structural and nuclear quadrupole coupling constants"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","204302"],["dc.bibliographiccitation.issue","20"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","146"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Frank, Derek S."],["dc.contributor.author","Grubbs, G. S."],["dc.contributor.author","Pickett, Herbert M."],["dc.contributor.author","Novick, Stewart E."],["dc.date.accessioned","2020-11-23T15:55:54Z"],["dc.date.available","2020-11-23T15:55:54Z"],["dc.date.issued","2017-05-28"],["dc.description.abstract","The pure rotational transitions of H2-AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer equipped with a laser ablation source. The structure was found to be T-shaped, with the H-H bond interacting with the gold atom. Both 35Cl and 37Cl isotopologues have been measured for both ortho and para states of H2. Rotational constants, quartic centrifugal distortion constants, and nuclear quadrupole coupling constants for gold and chlorine have been determined. The use of the nuclear spin-nuclear spin interaction terms Daa, Dbb, and Dcc for H2 were required to fit the ortho state of hydrogen, as well as a nuclear-spin rotation constant Caa. The values of the nuclear quadrupole coupling constant of gold are χaa=-817.9929(35) MHz, χbb=504.0(27) MHz, and χcc=314.0(27). This is large compared to the eQq of AuCl, 9.63 312(13) MHz, which indicates a strong, covalent interaction between gold and dihydrogen."],["dc.identifier.doi","10.1063/1.4983042"],["dc.identifier.pmid","28571327"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69082"],["dc.language.iso","en"],["dc.relation.eissn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.title","The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2-AuCl"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","53"],["dc.bibliographiccitation.journal","Journal of Molecular Spectroscopy"],["dc.bibliographiccitation.lastpage","55"],["dc.bibliographiccitation.volume","324"],["dc.contributor.author","Duong, Chinh H."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Cooke, S.A."],["dc.contributor.author","Novick, Stewart E."],["dc.date.accessioned","2020-11-23T15:56:20Z"],["dc.date.available","2020-11-23T15:56:20Z"],["dc.date.issued","2016"],["dc.identifier.doi","10.1016/j.jms.2016.04.008"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69088"],["dc.relation.issn","0022-2852"],["dc.title","Rotational spectroscopy of 2H,3H-perfluoropentane"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","72"],["dc.bibliographiccitation.journal","Journal of Molecular Spectroscopy"],["dc.bibliographiccitation.lastpage","76"],["dc.bibliographiccitation.volume","338"],["dc.contributor.author","Arsenault, Eric A."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Orellana, W."],["dc.contributor.author","Novick, Stewart E."],["dc.date.accessioned","2020-11-23T15:56:07Z"],["dc.date.available","2020-11-23T15:56:07Z"],["dc.date.issued","2017"],["dc.identifier.doi","10.1016/j.jms.2017.06.001"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69085"],["dc.relation.issn","0022-2852"],["dc.title","Nuclear quadrupole coupling in SiH2I2 due to the presence of two iodine nuclei"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]