Publications by Oleg Boyarkine

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The combination of infrared-optical double resonance excitation with infrared laser assisted photofragment spectroscopy (IRLAPS) detection permits the measurement of rotationally resolved vibrational overtone spectra of jet-cooled CF3H. The IRLAPS detection technique is sufficiently selective to be able to discriminate against the dissociation of molecules in the ground state and the upsilon(CH)=1 level used as an intermediate in the double resonance scheme. The combination of this selective detection techn

Rotationally resolved vibrational overtone spectra of several CH stretch bands of CF3H have been obtained using a combination of jet-cooling, infrared-optical double-resonance, and infrared laser assisted photofragment spectroscopy detection. The high selectivity and sensitivity of this combination allows measurement of spectral splittings that determine the secondary time scales of vibrational energy redistribution. The spectroscopic results show that in the energy region of the v(CH)=3-5 CH stretch levels

Multiphoton spectroscopy of monodeuterated water is employed to determine more than 210 new energy levels of HDO in the 25 000–35 000 cm region. These new empirical energy levels are used to fit a potential energy surface (PES) valid between 20 000 cm and ...

We have performed a direct measurement of one of the most fundamental thermochemical values: the O-H bond energy in water. Using a triple-resonance laser excitation scheme, we excite the molecule through a series of vibrational overtone transitions to acce ...

The identification of chemical structures of metabolites available in trace-level quantities remains a challenging task in analytical chemistry. Although cold ion spectroscopy (CIS) has considerable potential to assist in such identification, the widesprea ...

Ephedrine and pseudoephedrine are stimulant drugs whose use is prohibited in athletic competition by the World Anti Doping Agency (WADA) at very different threshold doping violation concentrations. We use a recently developed universal approach that integr ...

We investigate here the mechanism of collisionally-enhanced isotopic selectivity observed in infrared multiple photon dissociation (IRMPD) of vibrationally pre-excited CF3H by Boyarkin et al. (J. Chem. Phys. 118, 93 (2003)). For both the carbon-12 and carb ...

We report here torsional analysis of rotationally resolved spectra of the 3 nu(1), 5 nu(1), and 6 nu(1) (OH stretch) bands of jet-cooled methanol. The upper states are reached by a double resonance excitation scheme involving the selection of single rotational states in the n1 fundamental band. Detection of the overtone transitions (n nu(1)

We study the photodissociation induced by ultraviolet excitation of amide bonds in gas-phase protonated peptides. Jointly, mass spectrometry and cold ion spectroscopy provide evidence for a selective non-statistical dissociation of specific peptide bonds i ...

In this work, we study the mechanism of peptide photodissociation by ultraviolet irradiation at 193 nm wavelength and discuss the role of ionization proton in this process. We found that substituting the ionization proton for the alkali metal cations (sodi ...

Studying solvation of a large molecule on an atomic level is challenging because of the transient character and inhomogeneity of hydrogen bonding in liquid water. We studied water clusters of a protonated macrocyclic decapeptide, gramicidin S, which were p ...

The present invention relates to an optical spectroscopic method for determining in absence of enantiopure standards of a target molecule whether a mixture of enantiomers of said molecule in a test composition is non-racemic. the method relies upon the combination of cold ion spectroscopy and mass spectroscopy detection. the method includes formation of diastereoisomers of the target molecule with each of the l- and d- enantiomers of a chiral reporter molecule and comparison of the photofragmentation spectr

Over the last decade, the spectroscopy of cryogenically cold ions iso- lated in the gas phase has been developed as a new tool for structural elucidations of biological molecules. Cooling allows for vibrational resolution in UV and IR spectra of small to m ...

We present here the design of a new tandem mass spectrometer that combines an electrospray ion source with a cryogenically cooled ion trap for spectroscopic studies of cold, gas-phase ions. The ability to generate large ions in the gas phase without fragme ...

We benchmark the performance of various computational approaches, ranging from the classical nonpolarizable force fields AMBER FF96 and FF99SB, the polarizable force fields AMBER FF02polEP and AMOEBAbio09 to the semiempirical DFT method SCC-DFTB. The test ...

We have measured an upper limit of 17 J/cm(2) for the threshold fluence for collision-fret CO2 laser IRMPD of silane by detecting the SiH2 product in its electronic and vibrational ground state. The threshold drops to similar to4 J/cm(2) when silane molecules are irradiated by all lines from a pulsed NH3 laser. This value further drops to less than 2 J/cm(2) when the molecules are pre-excited to the first Si-H stretch overtone. Using the NH3 laser on the 868 cm(-1) line, the dissociation yield of pre-excite

Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...

Calculated structures of the two most stable conformers of a protonated decapeptide gramicidin S in the gas phase have been validated by comparing the vibrational spectra, calculat- ed from first- principles and measured in a wide spectral range using infr ...

Previous state-selected spectra of methanol in the 5ν1 OH stretch overtone region [O. V. Boyarkin, T. R. Rizzo, and D. S. Perry, J. Chem. Phys. 110 (23), 11346 (1999)] revealed structure indicating intramolecular vibrational redistribution (IVR) on three t ...

Oleg Boyarkine

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ROTATIONAL STATE-SELECTED VIBRATIONAL OVERTONE SPECTROSCOPY OF JET-COOLED MOLECULES

Secondary time scales of intramolecular vibrational energy redistribution in CF3H studied by vibrational overtone spectroscopy

A global line list for HDO between 0 and 35000 cm−1 constructed using multiphoton spectra

A direct measurement of the dissociation energy of water

Identification of Isomeric Metabolites Using Cold Ion Spectroscopy Add-on to Orbitrap-Based Mass Spectrometer

Spectroscopic probes of cold, gas-phase biomolecular ions: From amino acids to helical peptides

Identification of Isomeric Ephedrines by Cold Ion UV Spectroscopy: Toward Practical Implementation

Isotopically selective collisional vibrational energy transfer in CF3H

Intramolecular energy transfer in highly vibrationally excited methanol. III. Rotational and torsional analysis

Spectroscopic Evidence for Peptide-Bond-Selective Ultraviolet Photodissociation

Ultraviolet Photodissociation of Peptides: New Insight on the Mobile Proton Model

Interplay of Intra- and Intermolecular H-Bonding in a Progressively Solvated Macrocyclic Peptide

Method for detecting non-racemic mixtures using cold ion photofragmentation mass spectrometry

Cold ion spectroscopy for structural identifications of biomolecules

A new tandem mass spectrometer for photofragment spectroscopy of cold, gas-phase molecular ions

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

Collision-free infrared multiphoton dissociation of silane

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

Conformational Structures of a Decapeptide Validated by First Principles Calculations and Cold Ion Spectroscopy

Conformational dependence of intramolecular vibrational redistribution in methanol