Obenchain, Daniel

[["dc.bibliographiccitation.firstpage","50"],["dc.bibliographiccitation.journal","Journal of Molecular Spectroscopy"],["dc.bibliographiccitation.lastpage","58"],["dc.bibliographiccitation.volume","328"],["dc.contributor.author","Kim, Jihyun"],["dc.contributor.author","Jang, Heesu"],["dc.contributor.author","Ka, Soohyun"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Peebles, Rebecca A."],["dc.contributor.author","Peebles, Sean A."],["dc.contributor.author","Oh, Jung Jin"],["dc.date.accessioned","2020-11-23T15:56:16Z"],["dc.date.available","2020-11-23T15:56:16Z"],["dc.date.issued","2016"],["dc.identifier.doi","10.1016/j.jms.2016.08.004"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69087"],["dc.relation.issn","0022-2852"],["dc.title","Microwave spectrum of 1-bromobutane"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","31"],["dc.bibliographiccitation.issue","1-3"],["dc.bibliographiccitation.journal","Journal of Molecular Structure"],["dc.bibliographiccitation.lastpage","40"],["dc.bibliographiccitation.volume","1003"],["dc.contributor.author","Stidham, Howard D."],["dc.contributor.author","LaPlante, Arthur J."],["dc.contributor.author","Oh, Jung-Jin"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Peebles, Sean A."],["dc.contributor.author","Peebles, Rebecca A."],["dc.contributor.author","Wurrey, Charles J."],["dc.contributor.author","Marrow, Ethan"],["dc.contributor.author","Guirgis, Gamil A."],["dc.date.accessioned","2020-11-23T15:57:03Z"],["dc.date.available","2020-11-23T15:57:03Z"],["dc.date.issued","2011"],["dc.identifier.doi","10.1016/j.molstruc.2011.06.048"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69094"],["dc.relation.issn","0022-2860"],["dc.title","Microwave and vibrational spectra, ab initio calculations, conformational stabilities and assignments of the fundamentals of the Cs conformer of n-butylsilane"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","35"],["dc.bibliographiccitation.issue","1"],["dc.bibliographiccitation.journal","Journal of Molecular Spectroscopy"],["dc.bibliographiccitation.lastpage","40"],["dc.bibliographiccitation.volume","261"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Elliott, Ashley A."],["dc.contributor.author","Steber, Amanda L."],["dc.contributor.author","Peebles, Rebecca A."],["dc.contributor.author","Peebles, Sean A."],["dc.contributor.author","Wurrey, Charles J."],["dc.contributor.author","Guirgis, Gamil A."],["dc.date.accessioned","2020-11-23T15:57:43Z"],["dc.date.available","2020-11-23T15:57:43Z"],["dc.date.issued","2010"],["dc.identifier.doi","10.1016/j.jms.2010.03.002"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69103"],["dc.relation.issn","0022-2852"],["dc.title","Rotational spectrum of three conformers of 3,3-difluoropentane: Construction of a 480MHz bandwidth chirped-pulse Fourier-transform microwave spectrometer"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1610"],["dc.bibliographiccitation.issue","9"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory"],["dc.bibliographiccitation.lastpage","1616"],["dc.bibliographiccitation.volume","118"],["dc.contributor.author","Christenholz, Cori L."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Peebles, Rebecca A."],["dc.contributor.author","Peebles, Sean A."],["dc.date.accessioned","2020-11-23T15:57:09Z"],["dc.date.available","2020-11-23T15:57:09Z"],["dc.date.issued","2014-03-06"],["dc.description.abstract","Rotational spectra of the normal isotopic species and three (13)C isotopologues of the 1:1 complex between vinyl fluoride (CH2 ═ CHF) and difluoromethane (CH2F2) have been measured using 480 MHz bandwidth chirped-pulse Fourier-transform microwave spectroscopy in the 6.5-20 GHz region. A structure for this dimer has been determined by fitting the moments of inertia of all isotopologues and confirmed by calculation of Kraitchman single isotopic substitution coordinates. The structure is consistent with that determined by ab initio geometry optimization at the MP2/6-311++G(2d,2p) level and has the difluoromethane subunit located on the CHF side of the vinyl fluoride subunit with three C-H · · · F contacts and with the hydrogen atoms of the CH2F2 straddling the vinyl fluoride symmetry plane."],["dc.identifier.doi","10.1021/jp500312r"],["dc.identifier.pmid","24564454"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69095"],["dc.language.iso","en"],["dc.relation.eissn","1520-5215"],["dc.relation.issn","1089-5639"],["dc.title","Rotational spectroscopic studies of C-H · · · F interactions in the vinyl fluoride · · · difluoromethane complex"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","7822"],["dc.bibliographiccitation.issue","30"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory"],["dc.bibliographiccitation.lastpage","7829"],["dc.bibliographiccitation.volume","116"],["dc.contributor.author","Guirgis, Gamil A."],["dc.contributor.author","Overby, Jason S."],["dc.contributor.author","Palmer, Michael H."],["dc.contributor.author","Peebles, Rebecca A."],["dc.contributor.author","Peebles, Sean A."],["dc.contributor.author","Elmuti, Lena F."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Pate, Brooks H."],["dc.contributor.author","Seifert, Nathan A."],["dc.date.accessioned","2020-11-23T15:57:26Z"],["dc.date.available","2020-11-23T15:57:26Z"],["dc.date.issued","2012-08-02"],["dc.description.abstract","The structure of methyldifluoroisocyanato silane, MeF2SiNCO (2), has been studied by molecular rotational spectroscopy. The rotational spectrum has a complicated structure from (14)N nuclear quadrupole coupling and internal rotation of the methyl group. Cavity Fourier-transform microwave spectroscopy measurements were important for providing high spectral resolution to analyze the quadrupole and internal rotation fine structure. Broadband chirped-pulse Fourier-transform microwave spectroscopy was used to achieve high measurement sensitivity making it possible to observe the lower abundance C, N, O, and Si isotopologues in natural abundance for structure determination. Analysis of the microwave spectrum of the most abundant isotopomer of MeF2SiNCO (2) yields the rotational constants: A = 3827.347(7), B = 1264.5067(14), and C = 1240.6182(11) MHz. The spectrum has been analyzed in the I(r) representation for Cs symmetry, with inclusion of the 3-fold rotor (V3 = 446(50) cm(-1)). A partial substitution structure was obtained for the C, Si, N, and O atoms. The analysis was assisted by calculations of the equilibrium structure, using a 6-311++G (3df, 3pd) basis set, with calculations at each of the B3LYP, MP2, and CCSD(T) levels. The calculated and experimental rotational constants are only consistent with a trans-orientation at each of the HCSiN, CSiNC, and SiNCO centers; there is relatively close agreement between the experimental and the theoretical structures, especially at the CCSD(T) level. In addition, the observed low value for the (14)N quadrupole coupling term (χbb - χcc) implies a wide SiNC angle, which is consistent with the calculated values: 165.3° (B3LYP), 157.6° (MP2), and 157.4° (CCSD(T)). The skeletal bending potential is discussed."],["dc.identifier.doi","10.1021/jp302519h"],["dc.identifier.pmid","22757670"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69099"],["dc.language.iso","en"],["dc.relation.eissn","1520-5215"],["dc.relation.issn","1089-5639"],["dc.title","Molecular structure of methyldifluoroisocyanato silane: a combined microwave spectral and theoretical study"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","12228"],["dc.bibliographiccitation.issue","44"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory"],["dc.bibliographiccitation.lastpage","12234"],["dc.bibliographiccitation.volume","115"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Bills, Brandon J."],["dc.contributor.author","Christenholz, Cori L."],["dc.contributor.author","Elmuti, Lena F."],["dc.contributor.author","Peebles, Rebecca A."],["dc.contributor.author","Peebles, Sean A."],["dc.contributor.author","Neill, Justin L."],["dc.contributor.author","Steber, Amanda L."],["dc.date.accessioned","2020-11-23T15:57:39Z"],["dc.date.available","2020-11-23T15:57:39Z"],["dc.date.issued","2011-11-10"],["dc.description.abstract","The microwave spectra of four isotopologues of the CHBrF(2)···HCCH weakly bound dimer have been measured in the 6-18 GHz region using chirped-pulse and Balle-Flygare Fourier-transform microwave spectroscopy. Spectra of (13)CH(79)BrF(2) and (13)CH(81)BrF(2) monomers have also been measured, and spectroscopic constants are reported. Measurement of spectra for the (79)Br and (81)Br isotopologues of CHBrF(2) complexed with both (12)C(2)H(2) and (13)C(2)H(2) have allowed the determination of a structure with C(s) symmetry for this complex. CHBrF(2) interacts with the triple bond of acetylene via a C-H···π contact (R(H···π) = 2.670(8) Å) with the Br atom lying in the ab plane, located 3.293(40) Å from a hydrogen atom of the HCCH molecule. The structure of CHBrF(2)···HCCH has been compared with recently studied related acetylene complexes, including a comparison with (and further structural analysis of) the CHClF(2)···HCCH complex."],["dc.identifier.doi","10.1021/jp208603m"],["dc.identifier.pmid","21978322"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69102"],["dc.language.iso","en"],["dc.relation.eissn","1520-5215"],["dc.relation.issn","1089-5639"],["dc.title","C-H···π interactions in the CHBrF2···HCCH weakly bound dimer"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","149"],["dc.bibliographiccitation.journal","Journal of Molecular Structure"],["dc.bibliographiccitation.lastpage","153"],["dc.bibliographiccitation.volume","1023"],["dc.contributor.author","Bills, Brandon J."],["dc.contributor.author","Carroll, Danielle M."],["dc.contributor.author","Elliott, Ashley A."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Peebles, Sean A."],["dc.contributor.author","Peebles, Rebecca A."],["dc.date.accessioned","2020-11-23T15:57:17Z"],["dc.date.available","2020-11-23T15:57:17Z"],["dc.date.issued","2012"],["dc.identifier.doi","10.1016/j.molstruc.2012.04.067"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69097"],["dc.relation.issn","0022-2860"],["dc.title","Microwave spectrum and structure of pentafluorobenzene"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","044306"],["dc.bibliographiccitation.issue","4"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","136"],["dc.contributor.author","Durig, James R."],["dc.contributor.author","Panikar, Savitha S."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Bills, Brandon J."],["dc.contributor.author","Lohan, Patrick M."],["dc.contributor.author","Peebles, Rebecca A."],["dc.contributor.author","Peebles, Sean A."],["dc.contributor.author","Groner, Peter"],["dc.contributor.author","Guirgis, Gamil A."],["dc.contributor.author","Johnston, Michael D."],["dc.date.accessioned","2020-11-23T15:57:22Z"],["dc.date.available","2020-11-23T15:57:22Z"],["dc.date.issued","2012-01-28"],["dc.description.abstract","The microwave spectrum (6500-18 ,500 MHz) of 1-fluoro-1-silacyclopentane, c-C(4)H(8)SiHF has been recorded and 87 transitions for the (28)Si, (29)Si, (30)Si, and (13)C isotopomers have been assigned for a single conformer. Infrared spectra (3050-350 cm(-1)) of the gas and solid and Raman spectrum (3100-40 cm(-1)) of the liquid have also been recorded. The vibrational data indicate the presence of a single conformer with no symmetry which is consistent with the twist form. Ab initio calculations with a variety of basis sets up to MP2(full)/aug-cc-pVTZ predict the envelope-axial and envelope-equatorial conformers to be saddle points with nearly the same energies but much lower energy than the planar conformer. By utilizing the microwave rotational constants for seven isotopomers ((28)Si, (29)Si, (30)Si, and four (13)C) combined with the structural parameters predicted from the MP2(full)/6-311+G(d,p) calculations, adjusted r(0) structural parameters have been obtained for the twist conformer. The heavy atom distances in Å are: r(0)(SiC(2)) = 1.875(3); r(0)(SiC(3)) = 1.872(3); r(0)(C(2)C(4)) = 1.549(3); r(0)(C(3)C(5)) = 1.547(3); r(0)(C(4)C(5)) = 1.542(3); r(0)(SiF) = 1.598(3) and the angles in degrees are: [angle]CSiC = 96.7(5); [angle]SiC(2)C(4) = 103.6(5); [angle]SiC(3)C(5) = 102.9(5); [angle]C(2)C(4)C(5) = 108.4(5); [angle]C(3)C(5)C(4) = 108.1(5); [angle]F(6)Si(1)C(2) = 110.7(5); [angle]F(6)Si(1)C(3) = 111.6(5). The heavy atom ring parameters are compared to the corresponding r(s) parameters. Normal coordinate calculations with scaled force constants from MP2(full)/6-31G(d) calculations were carried out to predict the fundamental vibrational frequencies, infrared intensities, Raman activities, depolarization values, and infrared band contours. These experimental and theoretical results are compared to the corresponding quantities of some other five-membered rings."],["dc.identifier.doi","10.1063/1.3673889"],["dc.identifier.pmid","22299870"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69098"],["dc.language.iso","en"],["dc.relation.eissn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.title","Microwave, infrared and Raman spectra, r0 structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentane"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","5"],["dc.bibliographiccitation.issue","1-3"],["dc.bibliographiccitation.journal","Journal of Molecular Structure"],["dc.bibliographiccitation.lastpage","11"],["dc.bibliographiccitation.volume","983"],["dc.contributor.author","Guirgis, Gamil A."],["dc.contributor.author","Wang, Zichao"],["dc.contributor.author","Lirjoni, Jonel"],["dc.contributor.author","Palmer, Michael H."],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Peebles, Rebecca A."],["dc.contributor.author","Peebles, Sean A."],["dc.date.accessioned","2020-11-23T15:57:47Z"],["dc.date.available","2020-11-23T15:57:47Z"],["dc.date.issued","2010"],["dc.identifier.doi","10.1016/j.molstruc.2010.07.044"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69104"],["dc.relation.issn","0022-2860"],["dc.title","The molecular structure of difluoroisocyanato silane: A combined microwave spectral and theoretical study"],["dc.type","journal_article"],["dc.type.internalPublication","no"],["dc.type.subtype","original_ja"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","S0022286021022687"],["dc.bibliographiccitation.firstpage","132148"],["dc.bibliographiccitation.journal","Journal of Molecular Structure"],["dc.bibliographiccitation.volume","1252"],["dc.contributor.author","Jang, Heesu"],["dc.contributor.author","Kim, Jihyun"],["dc.contributor.author","Ka, Soohyun"],["dc.contributor.author","Obenchain, Daniel A."],["dc.contributor.author","Peebles, Rebecca A."],["dc.contributor.author","Peebles, Sean A."],["dc.contributor.author","Oh, Jung Jin"],["dc.date.accessioned","2022-04-01T10:02:29Z"],["dc.date.available","2022-04-01T10:02:29Z"],["dc.date.issued","2022"],["dc.identifier.doi","10.1016/j.molstruc.2021.132148"],["dc.identifier.pii","S0022286021022687"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/105925"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-530"],["dc.relation.issn","0022-2860"],["dc.rights.uri","https://www.elsevier.com/tdm/userlicense/1.0/"],["dc.title","Rotational spectra and conformational analysis of 2-bromobutane"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]