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OBSERVATION OF SINGLE AND DOUBLE IONIC H-BONDS IN PROTONATED DIPEPTIDE IONS USING IR-IR DOUBLE RESONANCE SPECTROSCOPY

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/52247

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Title: OBSERVATION OF SINGLE AND DOUBLE IONIC H-BONDS IN PROTONATED DIPEPTIDE IONS USING IR-IR DOUBLE RESONANCE SPECTROSCOPY
Creators: Leavitt, Christopher M.; Wolk, Arron B.; Fournier, Joseph A.; Kamrath, Michael Z.; Garand, Etienne; Johnson, Mark A.; Stipdonk, Michael J. Van
Issue Date: 2012
Abstract: Isomer-specific vibrational predissociation spectra are reported for the gas-phase GlySarH$^{+}$ and SarSarH$^{+}$ [gly=glycine; sar=sarcosine] ions prepared by electrospray ionization and tagged with weakly bound D$_2$ adducts using a cryogenic ion trap. The contributions of individual isomers to the overlapping vibrational band patterns are isolated using a pump-probe photochemical hole-burning scheme involving two tunable infrared lasers. These patterns are then assigned by comparison with harmonic (MP2/6-311+G(d,p)) spectra for various possible conformers. In the case of GlySarH$^{+}$, a 9 cm$^{-1}$ splitting of the OH stretches associated with the C-terminal acid group is traced to cis- and trans-isomers with respect to rotation about the amide bond. The SarSarH$^{+}$ ion displayed three distinct band patterns, two of which are assigned to variations of the analogous cis-conformer while the third arises from a trans-configuration. Two distinct types of hydrogen bonding are observed: one involving the usual single intramolecular hydrogen bond (IHB) between the protonated amine and the nearby amide oxygen and another, only displayed in the cis-configuration, which features two amino N-Hs acting as IHB donors. The latter results in formation of 5- and 8-membered intramolecular cycles, tethered by H-bonds to the amide oxygen and to the acid carbonyl, respectively. When the N-H bonds to the acid group, red-shifts are clearly recovered for both the H-bond donor (NH) and acceptor (C=O) groups involved in the linkage.
URI: http://hdl.handle.net/1811/52247
Other Identifiers: 2012-FB-04
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