Please use this identifier to cite or link to this item: https://hdl.handle.net/2440/91194
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dc.contributor.authorLeavitt, C.en
dc.contributor.authorMoore, K.en
dc.contributor.authorRaston, P.en
dc.contributor.authorAgarwal, J.en
dc.contributor.authorMoody, G.en
dc.contributor.authorShirley, C.en
dc.contributor.authorSchaefer, H.en
dc.contributor.authorDouberly, G.en
dc.date.issued2014en
dc.identifier.citationJournal of Physical Chemistry A, 2014; 118(41):9692-9700en
dc.identifier.issn1089-5639en
dc.identifier.issn1520-5215en
dc.identifier.urihttp://hdl.handle.net/2440/91194-
dc.description.abstractVibrational spectroscopy and helium nanodroplet isolation are used to determine the gas-phase thermochemistry for isomerization between conformations of the model dipeptide, N-acetylglycine methylamide (NAGMA). A two-stage oven source is implemented to produce a gas-phase equilibrium distribution of NAGMA conformers, which is preserved when individual molecules are captured and cooled to 0.4 K by He nanodroplets. With polarization spectroscopy, the IR spectrum in the NH stretch region is assigned to a mixture of two conformers having intramolecular hydrogen bonds composed of either five- or seven-membered rings, C5 and C7, respectively. The C5 to C7 interconversion enthalpy and entropy, obtained from a van't Hoff analysis, are -4.52 ± 0.12 kJ/mol and -12.4 ± 0.2 J/(mol · K), respectively. The experimental thermochemistry is compared to high-level electronic structure theory computations.en
dc.description.statementofresponsibilityChristopher M. Leavitt, Kevin B. Moore III, Paul L. Raston, Jay Agarwal, Grant H. Moody, Caitlyne C. Shirley, Henry F. Schaefer III, and Gary E. Douberlyen
dc.language.isoenen
dc.publisherAmerican Chemical Societyen
dc.rights© 2014 American Chemical Societyen
dc.subjectHelium; Gases; Peptides; Spectrum Analysis; Hydrogen Bonding; Nanotechnology; Vibration; Thermodynamics; Entropy; Models, Molecularen
dc.titleLiquid hot NAGMA cooled to 0.4 K: Benchmark thermochemistry of a gas-phase peptideen
dc.typeJournal articleen
dc.identifier.doi10.1021/jp5092653en
pubs.publication-statusPublisheden
Appears in Collections:Physics publications

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