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5.669 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Experimental Study of Thermal Stability of Thin Nanowires

21.11.2014 | Eugene B. Gordon; Alexander V. Karabulin; Vladimir I. Matyushenko; Igor I. Khodos, Journal of Physical Chemistry A, 2014

Thin (D < 10 nm) nanowires are in principle promising for their application as catalysts and as elements of nanocomputers and quantum devices. To perform these tasks, their structure and properties must be stable at least at standard conditions. Using our technique based on the capture of small ...

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Picolinic and Isonicotinic Acids: A Fourier Transform Microwave Spectroscopy Study

21.11.2014 | Isabel Peña; Marcelino Varela; Vanina G. Franco; Juan C. López; Carlos Cabezas; José L. Alonso, Journal of Physical Chemistry A, 2014

The rotational spectra of laser ablated picolinic and isonicotinic acids have been studied using broadband chirped pulse (CP-FTMW) and narrowband molecular beam (MB-FTMW) Fourier transform microwave spectroscopies. Two conformers of picolinic acid, s-cis-I and s-cis-II, and one conformer of ...

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Pressure Dependence of Butyl Nitrate Formation in the Reaction of Butylperoxy Radicals with Nitrogen Oxide

21.11.2014 | N. I. Butkovskaya; A. Kukui; G. Le Bras; M.-T. Rayez; J.-C. Rayez, Journal of Physical Chemistry A, 2014

The yield of 1- and 2-butyl nitrates in the gas-phase reactions of NO with n-C4H9O2 and sec-C4H9O2, obtained from the reaction of F atoms with n-butane in the presence of O2, was determined over the pressure range of 100–600 Torr at 298 K using a high-pressure turbulent flow reactor coupled with ...

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The Interaction of Propionic and Butyric Acids with Ice and HNO3-Doped Ice Surfaces at 195–212 K

20.11.2014 | Manolis N. Romanias; Vassileios C. Papadimitriou; Panos Papagiannakopoulos, Journal of Physical Chemistry A, 2014

The interaction of propionic and butyric acids on ice and HNO3-doped ice were studied between 195 and 212 K and low concentrations, using a Knudsen flow reactor coupled with a quadrupole mass spectrometer. The initial uptake coefficients (γ0) of propionic and butyric acids on ice as a function of ...

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Solvation Effects on Chemical Shifts by Embedded Cluster Integral Equation Theory

20.11.2014 | Roland Frach; Stefan M. Kast, Journal of Physical Chemistry A, 2014

The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is immersed in strongly polarizing environments such as water. Common approaches to treating a solvent in the form of, e.g., the polarizable ...

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Heterogeneous Chemistry of Glyoxal on Acidic Solutions. An Oligomerization Pathway for Secondary Organic Aerosol Formation

20.11.2014 | Mario E. Gomez; Yun Lin; Song Guo; Renyi Zhang, Journal of Physical Chemistry A, 2014

The heterogeneous chemistry of glyoxal on sulfuric acid surfaces has been investigated at various acid concentrations and temperatures, utilizing a low-pressure fast flow laminar reactor coupled to an ion drift-chemical ionization mass spectrometer (ID-CIMS). The uptake coefficient (γ) of glyoxal ...

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New Insights into Thermal Decomposition of Polycyclic Aromatic Hydrocarbon Oxyradicals

20.11.2014 | Peng Liu; He Lin; Yang Yang; Can Shao; Chen Gu; Zhen Huang, Journal of Physical Chemistry A, 2014

Thermal decompositions of polycyclic aromatic hydrocarbon (PAH) oxyradicals on various surface sites including five-membered ring, free-edge, zigzag, and armchair have been systematically investigated by using ab initio density functional theory B3LYP/6-311+G(d,p) basis set. The calculation based ...

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Size Effects on Cation Heats of Formation. III. Methyl and Ethyl Substitutions in Group IV XH4, X = C, Si, Ge, Sn, Pb

20.11.2014 | Sydney Leach, Journal of Physical Chemistry A, 2014

The heats of formation of alkyl-substituted XH4 (X = C, Si, Ge, Sn, Pb) molecular ions have often never been measured or are not known to better than 10 or 20 kJ/mol. The present study on these Main Group IV compounds adopts a graphical approach that relates cation heats of formation to cation ...

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Quantum Control Spectroscopy of Competing Reaction Pathways in a Molecular Switch

20.11.2014 | Cristina Consani; Stefan Ruetzel; Patrick Nuernberger; Tobias Brixner, Journal of Physical Chemistry A, 2014

The Journal of Physical Chemistry A DOI: 10.1021/jp509382m

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Selectivity in ROS-Induced Peptide Backbone Bond Cleavage

20.11.2014 | Hannah M. Stringfellow; Michael R. Jones; Mandy C. Green; Angela K. Wilson; Joseph S. Francisco, Journal of Physical Chemistry A, 2014

Post-translational mechanisms of protein oxidation as a result of reactive oxygen species (ROS) can occur under physiological conditions to yield selective side-chain and backbone modifications including abstractions, donations, additions, substitutions, and fragmentation. In order to ...

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