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7.314 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Twisted Intramolecular Charge Transfer in Protonated Amino Pyridine

20.05.2016 | Michel Broquier; Satchin Soorkia; Claude Dedonder-Lardeux; Christophe Jouvet; Patrice Theulé; Gilles Grégoire, Journal of Physical Chemistry A, 2016

The excited state properties of protonated ortho (2-), meta (3-), and para (4-) aminopyridine molecules have been investigated through UV photofragmentation spectroscopy and excited state coupled-cluster CC2 calculations. Cryogenic ion spectroscopy allows recording well-resolved vibronic ...

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How to Compute Electron Ionization Mass Spectra from First Principles

20.05.2016 | Christoph Alexander Bauer; Stefan Grimme, Journal of Physical Chemistry A, 2016

The prediction of electron ionization (EI) mass spectra (MS) from first principles has been a major challenge for quantum chemistry (QC). The unimolecular reaction space grows rapidly with increasing molecular size. On the one hand, statistical models like Eyring’s quasi-equilibrium theory and ...

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Correction to “Experimental Study of the Mesospheric Removal of NF3 by Neutral Meteoric Metals and Lyman-α Radiation”

20.05.2016 | Anna Totterdill; J.C. Gómez Martín; Tamás Kovács; Wuhu Feng; John M.C. Plane, Journal of Physical Chemistry A, 2016

The Journal of Physical Chemistry A DOI: 10.1021/acs.jpca.6b04657

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IRMPD Spectroscopy: Evidence of Hydrogen Bonding in the Gas Phase Conformations of Lasso Peptides and their Branched-Cyclic Topoisomers

19.05.2016 | Kevin Jeanne Dit Fouque; Hélène Lavanant; Séverine Zirah; Vincent Steinmetz; Sylvie Rebuffat; Philippe Maître; Carlo ..., Journal of Physical Chemistry A, 2016

Lasso peptides are natural products characterized by a mechanically interlocked topology. The conformation of lasso peptides has been probed in the gas phase using ion mobility–mass spectrometry (IM–MS) which showed differences in the lasso and their unthreaded branched-cyclic topoisomers ...

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Solubilities and Glass Formation in Aqueous Solutions of the Sodium Salts of Malonic Acid With and Without Ammonium Sulfate

19.05.2016 | Jared A. Kissinger; Lukas G. Buttke; Anastasiya I. Vinokur; Ilia A. Guzei; Keith D. Beyer, Journal of Physical Chemistry A, 2016

The solubility of sodium hydrogen malonate and sodium malonate in water both with and without ammonium sulfate present has been studied using differential scanning calorimetry and infrared spectroscopy. The crystals that form from sodium hydrogen malonate/water solutions were determined to be ...

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Effect of Side Chains on Molecular Conformation of Anthracene-Ethynylene-Phenylene-Vinylene Oligomers: A Comparative Density Functional Study With and Without Dispersion Interaction

19.05.2016 | Chuanding Dong; Harald Hoppe; Wichard J. D. Beenken, Journal of Physical Chemistry A, 2016

Using density functional calculations with and without dispersion interaction, we studied the effects of linear octyl and branched 2-ethylhexyl side chains on the oligomer conformation of the conjugated copolymer poly(p-anthracene-ethynylene)-alt-poly(p-phenylene-vinylene). With dispersion ...

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Compositions and Structures of Vanadium Oxide Cluster Ions VmOn± (m = 2–20) Investigated by Ion Mobility Mass Spectrometry

19.05.2016 | Jenna W. J. Wu; Ryoichi Moriyama; Hiroshi Tahara; Keijiro Ohshimo; Fuminori Misaizu, Journal of Physical Chemistry A, 2016

Stable compositions and geometrical structures of vanadium oxide cluster ions, VmOn±, were investigated by ion mobility mass spectrometry (IM-MS). The most stable compositions of vanadium oxide cluster cations were (V2O4)(V2O5)(m−2)/2+ and (VO2)(V2O5)(m−1)/2+, depending on the clusters with even ...

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PELDOR and RIDME Measurements on a High-Spin Manganese(II) Bisnitroxide Model Complex

17.05.2016 | Andreas Meyer; Olav Schiemann, Journal of Physical Chemistry A, 2016

A homoleptic bisnitroxide complex of manganese(II) was synthesized as a model system for EPR spectroscopic distance determinations involving high-spin metal ions and more than one distance. The performance of the RIDME experiment is compared with that of the more frequently used PELDOR ...

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Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene

17.05.2016 | Shu-Hao Li; Jun-Jiang Guo; Rui Li; Fan Wang; Xiang-Yuan Li, Journal of Physical Chemistry A, 2016

Hydrogen abstraction from toluene by OH, H, O, CH3, and HO2 radicals are important reactions in oxidation process of toluene. Geometries and corresponding harmonic frequencies of the reactants, transition states as well as products involved in these reactions are determined at the ...

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Emissive Photoconversion Products of an Amino-triangulenium Dye

17.05.2016 | Zhiyu Liao; Sidsel Ammitzbøll Bogh; Marco Santella; Christian Rein; Thomas Just Sørensen; Bo W. Laursen; Tom Vosch, Journal of Physical Chemistry A, 2016

Upon prolonged exposure to intense blue light, the tris(diethylamino)-trioxatriangulenium (A3-TOTA+) fluorophore can undergo a photochemical reaction to form either a blue-shifted or a red-shifted fluorescent photoproduct. The formation of the latter depends on the amount of oxygen present during ...

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