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8.349 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Comparison of Intermolecular Forces in Anhydrous Sorbitol and Solvent Cocrystals

21.07.2017 | Teresa M. Dierks; Timothy M. Korter, Journal of Physical Chemistry A, 2017

The hygroscopicity of solid sorbitol is important for its utilization as a sweetener in the pharmaceutical and food industries. The molecular foundations of sorbitol hydration characteristics are explored here using two solvated cocrystals, sorbitol–water and sorbitol–pyridine. In this work, ...

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The Microwave Spectrum and Molecular Structure of (Z)-1-Chloro-2-Fluoroethylene–Acetylene: Demonstrating the Importance of the Balance Between Steric and Electrostatic Interactions in Heterodimer Formation

21.07.2017 | Helen O. Leung; Mark D. Marshall; Nazir D. Khan, Journal of Physical Chemistry A, 2017

The structure of the gas-phase heterodimer formed between (Z)-1-chloro-2-fluoroethylene and acetylene is determined via Fourier transform microwave spectroscopy from 5.5 to 20.8 GHz. In the first instance where in the presence of both a fluorine atom and a chlorine atom on the haloethylene the ...

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Proton Shuttling and Reaction Paths in Dissociative Electron Attachment to o- and p-Tetrafluorohydroquinone, an Experimental and Theoretical Study

21.07.2017 | Benedikt Ómarsson; Ragnar Bjornsson; Oddur Ingólfsson, Journal of Physical Chemistry A, 2017

Here we present a combined experimental and theoretical study on the fragmentation of o- and p-tetrafluorohydroquinone upon low energy electron attachment. Despite an identical ring-skeleton and identical functional groups in these constitutional isomers, they show distinctly different ...

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Photochemical Properties of CH2═CH-CFCl-CF2Br (4-Bromo-3-chloro-3,4,4-trifluoro-1-butene) and CH3-O-CH(CF3)2 (Methyl Hexafluoroisopropyl Ether): OH Reaction Rate Constants and UV and IR Absorption Spectra

19.07.2017 | Vladimir L. Orkin; Larissa E. Martynova; Michael J. Kurylo, Journal of Physical Chemistry A, 2017

Rate constants for the reactions of hydroxyl radicals (OH) with 1,1,1,3,3,3-hexafluoroisopropyl methyl ether (CH3-O-CH(CF3)2) and 4-bromo-3-chloro-3,4,4-trifluoro-1-butene (CH2═CH-CFCl-CF2Br) have been measured over the temperature range 230–370 K to give the following Arrhenius expressions: ...

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Copper(II) Binding Sites in N-Terminally Acetylated α-Synuclein: A Theoretical Rationalization

19.07.2017 | Rafael Ramis; Joaquín Ortega-Castro; Bartolomé Vilanova; Miquel Adrover; Juan Frau, Journal of Physical Chemistry A, 2017

The interactions between N-terminally acetylated α-synuclein and Cu(II) at several binding sites have been studied with DFT calculations, specifically with the M06 hybrid functional and the ωB97X-D DFT-D functional. In previous experimental studies, Cu(II) was shown to bind several α-synuclein ...

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Measurements of the Imaginary Component of the Refractive Index of Weakly Absorbing Single Aerosol Particles

19.07.2017 | Rose E. Willoughby; Michael I. Cotterell; Hongze Lin; Andrew J. Orr-Ewing; Jonathan P. Reid, Journal of Physical Chemistry A, 2017

The interaction of atmospheric aerosols with radiation remains a significant source of uncertainty in modeling radiative forcing. Laboratory measurements of the microphysical properties of atmospherically relevant particles is one approach to reduce this uncertainty. We report a new method to ...

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Facile Formation of Acetic Sulfuric Anhydride: Microwave Spectrum, Internal Rotation, and Theoretical Calculations

19.07.2017 | Anna K. Huff; Rebecca B. Mackenzie; C.J. Smith; Kenneth R. Leopold, Journal of Physical Chemistry A, 2017

Acetic sulfuric anhydride, CH3COOSO2OH, was produced by the reaction of SO3 and CH3COOH in a supersonic jet. Four isotopologues were observed by microwave spectroscopy. Spectra of both A and E internal rotor states were observed and analyzed, yielding a value of 241.093(30) cm–1 for the methyl ...

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Quantum Chemical Study of CH3 + O2 Combustion Reaction System: Catalytic Effects of Additional CO2 Molecule

19.07.2017 | Artëm E. Masunov; Elizabeth Wait; Subith S. Vasu, Journal of Physical Chemistry A, 2017

The supercritical carbon dioxide diluent is used to control the temperature and to increase the efficiency in oxycombustion fossil fuel energy technology. It may affect the rates of combustion by altering mechanisms of chemical reactions, compared to the ones at low CO2 concentrations. Here, we ...

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Franck–Condon Theory of Quantum Mechanochemistry

19.07.2017 | Vladimir V. Rybkin, Journal of Physical Chemistry A, 2017

The spectroscopic Franck–Condon (FC) principle is extended to mechanochemistry. If the external force is applied rapidly (the sudden-force regime), then the transition between the potential energy surface and the force-modified potential energy surface is analogous to the optical electronic ...

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Effects of All-Electron Basis Sets and the Scalar Relativistic Corrections in the Structure and Electronic Properties of Niobium Clusters

19.07.2017 | F. N. N. Pansini; A. C. Neto; M. de Campos; R. M. de Aquino, Journal of Physical Chemistry A, 2017

In this paper, an augmented all-electron double-ζ basis set is used in calculations of the structure and electronic properties of small niobium clusters. The B3PW91 and M06 DFT functionals with and without second order Douglas–Kroll–Hess (DKH) scalar relativistic corrections are also utilized. ...

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