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  • 1
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    Rate of gas phase association of hydroxyl radical and nitrogen dioxide (2010)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2010-10-30
    Description: The reaction of OH and NO(2) to form gaseous nitric acid (HONO(2)) is among the most influential in atmospheric chemistry. Despite its importance, the rate coefficient remains poorly determined under tropospheric conditions because of difficulties in making laboratory rate measurements in air at 760 torr and uncertainties about a secondary channel producing peroxynitrous acid (HOONO). We combined two sensitive laser spectroscopy techniques to measure the overall rate of both channels and the partitioning between them at 25 degrees C and 760 torr. The result is a significantly more precise value of the rate constant for the HONO(2) formation channel, 9.2 (+/-0.4) x 10(-12) cm(3) molecule(-1) s(-1) (1 SD) at 760 torr of air, which lies toward the lower end of the previously established range. We demonstrate the impact of the revised value on photochemical model predictions of ozone concentrations in the Los Angeles airshed.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Mollner, Andrew K -- Valluvadasan, Sivakumaran -- Feng, Lin -- Sprague, Matthew K -- Okumura, Mitchio -- Milligan, Daniel B -- Bloss, William J -- Sander, Stanley P -- Martien, Philip T -- Harley, Robert A -- McCoy, Anne B -- Carter, William P L -- New York, N.Y. -- Science. 2010 Oct 29;330(6004):646-9. doi: 10.1126/science.1193030.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Arthur Amos Noyes Laboratory of Chemical Physics, Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA 91125, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/21030650" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 2
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    How the shape of an H-bonded network controls proton-coupled water activation in HONO formation (2010)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2010-01-16
    Description: Many chemical reactions in atmospheric aerosols and bulk aqueous environments are influenced by the surrounding solvation shell, but the precise molecular interactions underlying such effects have rarely been elucidated. We exploited recent advances in isomer-specific cluster vibrational spectroscopy to explore the fundamental relation between the hydrogen (H)-bonding arrangement of a set of ion-solvating water molecules and the chemical activity of this ensemble. We find that the extent to which the nitrosonium ion (NO+)and water form nitrous acid (HONO) and a hydrated proton cluster in the critical trihydrate depends sensitively on the geometrical arrangement of the water molecules in the network. Theoretical analysis of these data details the role of the water network in promoting charge delocalization.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Relph, Rachael A -- Guasco, Timothy L -- Elliott, Ben M -- Kamrath, Michael Z -- McCoy, Anne B -- Steele, Ryan P -- Schofield, Daniel P -- Jordan, Kenneth D -- Viggiano, Albert A -- Ferguson, Eldon E -- Johnson, Mark A -- New York, N.Y. -- Science. 2010 Jan 15;327(5963):308-12. doi: 10.1126/science.1177118.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Chemistry, Yale University, Post Office Box 208107, New Haven, CT 06520, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/20075247" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 3
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    Determination of noncovalent docking by infrared spectroscopy of cold gas-phase complexes (2012)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2012-01-24
    Description: Multidentate, noncovalent interactions between small molecules and biopolymer fragments are central to processes ranging from drug action to selective catalysis. We present a versatile and sensitive spectroscopic probe of functional groups engaged in hydrogen bonding in such contexts. This involves measurement of the frequency changes in specific covalent bonds upon complex formation, information drawn from otherwise transient complexes that have been extracted from solution and conformationally frozen near 10 kelvin in gas-phase clusters. Resonances closely associated with individual oscillators are easily identified through site-specific isotopic labeling, as demonstrated by application of the method to an archetypal system involving a synthetic tripeptide known to bind biaryl substrates through tailored hydrogen bonding to catalyze their asymmetric bromination. With such data, calculations readily converge on the plausible operative structures in otherwise computationally prohibitive, high-dimensionality landscapes.〈br /〉〈br /〉〈a href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4038764/" target="_blank"〉〈img src="https://static.pubmed.gov/portal/portal3rc.fcgi/4089621/img/3977009" border="0"〉〈/a〉   〈a href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4038764/" target="_blank"〉This paper as free author manuscript - peer-reviewed and accepted for publication〈/a〉〈br /〉〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Garand, Etienne -- Kamrath, Michael Z -- Jordan, Peter A -- Wolk, Arron B -- Leavitt, Christopher M -- McCoy, Anne B -- Miller, Scott J -- Johnson, Mark A -- R01-GM068649/GM/NIGMS NIH HHS/ -- R37 GM068649/GM/NIGMS NIH HHS/ -- New York, N.Y. -- Science. 2012 Feb 10;335(6069):694-8. doi: 10.1126/science.1214948. Epub 2012 Jan 19.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Sterling Chemistry Laboratory, Yale University, Post Office Box 208107, New Haven, CT 06520, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/22267579" target="_blank"〉PubMed〈/a〉
    Keywords: Binding Sites ; Biphenyl Compounds/*chemistry ; Catalysis ; Freezing ; Gases ; Halogenation ; Hydrogen Bonding ; Infrared Rays ; Molecular Conformation ; Molecular Structure ; Oligopeptides/*chemistry ; Physicochemical Processes ; Spectrum Analysis/*methods ; Stereoisomerism
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 4
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    Quantum deconstruction of the infrared spectrum of CH5+ (2006)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2006-01-10
    Description: We present two quantum calculations of the infrared spectrum of protonated methane (CH5+) using full-dimensional, ab initio-based potential energy and dipole moment surfaces. The calculated spectra compare well with a low-resolution experimental spectrum except below 1000 cm(-1), where the experimental spectrum shows no absorption. The present calculations find substantial absorption features below 1000 cm(-1), in qualitative agreement with earlier classical calculations of the spectrum. The major spectral bands are analyzed in terms of the molecular motions. Of particular interest is an intense feature at 200 cm(-1), which is due to an isomerization mode that connects two equivalent minima. Very recent high-resolution jet-cooled spectra in the CH stretch region (2825 to 3050 cm(-1)) are also reported, and assignments of the band origins are made, based on the present quantum calculations.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Huang, Xinchuan -- McCoy, Anne B -- Bowman, Joel M -- Johnson, Lindsay M -- Savage, Chandra -- Dong, Feng -- Nesbitt, David J -- New York, N.Y. -- Science. 2006 Jan 6;311(5757):60-3.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Chemistry and Cherry L. Emerson Center for Scientific Computing, Emory University, Atlanta, GA 30322, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/16400143" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 5
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    Solvent-mediated electron hopping: long-range charge transfer in IBr-(CO2) photodissociation (2010)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2010-03-06
    Description: Chemical bond breaking involves coupled electronic and nuclear dynamics that can take place on multiple electronic surfaces. Here we report a time-resolved experimental and theoretical investigation of nonadiabatic dynamics during photodissociation of a complex of iodine monobromide anion with carbon dioxide [IBr-(CO2)] on the second excited (A') electronic state. Previous experimental work showed that the dissociation of bare IBr- yields only I- + Br products. However, in IBr-(CO2), time-resolved photoelectron spectroscopy reveals that a subset of the dissociating molecules undergoes an electron transfer from iodine to bromine 350 femtoseconds after the initial excitation. Ab initio calculations and molecular dynamics simulations elucidate the mechanism for this charge hop and highlight the crucial role of the carbon dioxide molecule. The charge transfer between two recoiling atoms, assisted by a single solvent-like molecule, provides a notable limiting case of solvent-driven electron transfer over a distance of 7 angstroms.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Sheps, Leonid -- Miller, Elisa M -- Horvath, Samantha -- Thompson, Matthew A -- Parson, Robert -- McCoy, Anne B -- Lineberger, W Carl -- New York, N.Y. -- Science. 2010 Apr 9;328(5975):220-4. doi: 10.1126/science.1184616. Epub 2010 Mar 4.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉JILA, Department of Chemistry and Biochemistry, University of Colorado at Boulder, Boulder, CO 80309, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/20203015" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 6
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    Infrared-driven unimolecular reaction of CH(3)CHOO Criegee intermediates to OH radical products (2014)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2014-09-27
    Description: Ozonolysis of alkenes, an important nonphotolytic source of hydroxyl (OH) radicals in the troposphere, proceeds through energized Criegee intermediates that undergo unimolecular decay to produce OH radicals. Here, we used infrared (IR) activation of cold CH3CHOO Criegee intermediates to drive hydrogen transfer from the methyl group to the terminal oxygen, followed by dissociation to OH radicals. State-selective excitation of CH3CHOO in the CH stretch overtone region combined with sensitive OH detection revealed the IR spectrum of CH3CHOO, effective barrier height for the critical hydrogen transfer step, and rapid decay dynamics to OH products. Complementary theory provides insights on the IR overtone spectrum, as well as vibrational excitations, structural changes, and energy required to move from the minimum-energy configuration of CH3CHOO to the transition state for the hydrogen transfer reaction.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Liu, Fang -- Beames, Joseph M -- Petit, Andrew S -- McCoy, Anne B -- Lester, Marsha I -- New York, N.Y. -- Science. 2014 Sep 26;345(6204):1596-8. doi: 10.1126/science.1257158.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA. ; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH 43210-1173, USA. ; Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA. milester@sas.upenn.edu.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/25258077" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 7
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    Infrared spectroscopy of the methanol cation and its methylene-oxonium isomer (2015)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2015-03-17
    Description: The carbenium ion with nominal formula [C,H 4 ,O] + is produced from methanol or ethylene glycol in a pulsed-discharge supersonic expansion source. The ion is mass selected, and its infrared spectrum is measured from 2000 to 4000 cm −1 using laser photodissociation spectroscopy and the method of rare gas atom tagging. Computational chemistry predicts two isomers, the methanol and methylene-oxonium cations. Predicted vibrational spectra based on scaled harmonic and reduced dimensional treatments are compared to the experimental spectra. The methanol cation is the only isomer produced when methanol is used as a precursor. When ethylene glycol is used as the precursor, methylene-oxonium is produced in addition to the methanol cation. Theoretical results at the CCSD(T)/cc-pVTZ level show that methylene-oxonium is lower in energy than methanol cation by 6.4 kcal/mol, and is in fact the global minimum isomer on the [C,H 4 ,O] + potential surface. Methanol cation is trapped behind an isomerization barrier in our source, providing a convenient method to produce and characterize this transient species. Analysis of the spectrum of the methanol cation provides evidence for strong CH stretch vibration/torsion coupling in this molecular ion.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 8
    Electronic Resource
    Electronic Resource
    Dynamics of photoinduced reactions in hydrogen-bonded clusters: classical studies of the photodissociation of hydrogen chloride dimer (1993)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 12516-12522 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100150a012
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  • 9
    Electronic Resource
    Electronic Resource
    Reactions of oxygen atoms with van der Waals complexes: The effect of complex formation on the internal energy distribution in the products (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 9651-9657 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Reactions of atomic oxygen with complexes containing HCl are investigated and the OH product state distributions are compared to those observed for the corresponding reactions of HCl monomers. In previous studies of reactions of O(3P) with HCl and hydrocarbon complexes, rotationally colder OH product state distributions were observed, when compared to the corresponding reactions of monomers. In contrast, we find that reactions of O(1D) with HCl clusters yield OH rotational distributions that are unaffected by the incorporation of HCl into a van der Waals complex. Quasiclassical trajectories are run on collisions of oxygen with HCl and Ar(centered ellipsis)HCl at 1 eV collision energies to investigate the differences in the dynamics of the O(1D) and O(3P) reactions. It is found that when the van der Waals complex is longer lived than the collision complex, rotational and vibrational cooling are observed. In contrast, when the dissociation of the van der Waals complex is prompt, compared to the collision complex lifetime, the effects of complex formation on the internal energy of the OH product become negligible. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476441
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  • 10
    Electronic Resource
    Electronic Resource
    Photochemical Reactions in Weakly Bound Clusters (1994)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Physical Chemistry 45 (1994), S. 275-314 
    Details
    ISSN: 0066-426X
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.pc.45.100194.001423
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