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513 Newest Publications in journal of physical chemistry a

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Aqueous Solvation of Hg(OH)2: Energetic and Dynamical Density Functional Theory Studies of the Hg(OH)2–(H2O)n (n = 1–24) Structures

10-09-2013 | J. I. Amaro-Estrada; L. Maron; A. Ramírez-Solís, Journal of Physical Chemistry A, 2013

A systematic study of the hydration of Hg(OH)2 by the stepwise solvation approach is reported. The optimized structures, solvation energies, and incremental free energies of 1–24 water molecules interacting with the solute have been computed at the B3PW91 level using 6-31G(d,p) basis sets for the ...

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Dehydration Rate Measurements for tertiary-Butanol in a Variable Pressure Flow Reactor

06-09-2013 | Joshua S. Heyne; Stephen Dooley; Frederick L. Dryer, Journal of Physical Chemistry A, 2013

Fundamentally, the dehydration reaction of tertiary-butanol is frequently used as an internal standard for relative rate studies of other decomposition reactions. We report here a study using radical trappers to isolate this path in tertiary-butanol pyrolysis experiments conducted in the ...

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Density Functional Theory Study of the Complexation of the Uranyl Dication with Anionic Phosphate Ligands with and without Water Molecules

04-09-2013 | Virgil E. Jackson; Keith E. Gutowski; David A. Dixon, Journal of Physical Chemistry A, 2013

The structures, vibrational frequencies and energetics of anhydrous and hydrated complexes of UO22+ with the phosphate anions H2PO4–, HPO42–, and PO43– were predicted at the density functional theory (DFT) and MP2 molecular orbital theory levels as isolated gas phase species and in aqueous ...

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Phase Transitions and Phase Miscibility of Mixed Particles of Ammonium Sulfate, Toluene-Derived Secondary Organic Material, and Water

03-09-2013 | Mackenzie L. Smith; Yuan You; Mikinori Kuwata; Allan K. Bertram; Scot T. Martin, Journal of Physical Chemistry A, 2013

The phase states of atmospheric particles influence their roles in physicochemical processes related to air quality and climate. The phases of particles containing secondary organic materials (SOMs) are still uncertain, especially for SOMs produced from aromatic precursor gases. In this work, ...

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Heterogeneous Rate Constants for Indium Mediated Allylations: Cinnamyl Chloride in Ethanol/Water Mixtures

30-08-2013 | Alexa N. Hill; Katherine M. Delaney; Tessa R. Sullivan; Gabriella Mylod; Katrina H. Kiesow; Walter J. Bowyer, Journal of Physical Chemistry A, 2013

Indium mediated allylation (IMA) offers a powerful tool to synthetic chemists for creating carbon–carbon bonds. However, its rate limiting step, the heterogeneous reaction of allyl halides at solid indium surfaces, is still poorly understood. For example, solvent effects, especially the presence ...

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Rotationally-Resolved Spectroscopy of the Donor Bending Mode of (D2O)2

27-08-2013 | Jacob T. Stewart; Benjamin J. McCall, Journal of Physical Chemistry A, 2013

High-resolution spectra of the intramolecular bending modes of deuterated water dimer, (D2O)2, have been measured using a quantum cascade laser based cavity ringdown spectrometer. Two perpendicular bands have been observed and are assigned as the Ka = 1 ← 0 and Ka = 2 ← 1 bands of the bending ...

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Absorption Cross Sections of Surface-Adsorbed H2O in the 295–370 nm Region and Heterogeneous Nucleation of H2O on Fused Silica Surfaces

27-08-2013 | Juan Du; Li Huang; Lei Zhu, Journal of Physical Chemistry A, 2013

We have determined absorption cross sections of a monolayer of H2O adsorbed on the fused silica surfaces in the 295–370 nm region at 293 ± 1 K by using Brewster angle cavity ring-down spectroscopy. Absorption cross sections of surface-adsorbed H2O vary between (4.66 ± 0.83) × 10–20 and (1.73 ± ...

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Combined Sulfur K-Edge XANES–EXAFS Study of the Effect of Protonation on the Sulfate Tetrahedron in Solids and Solutions

26-08-2013 | S. Pin; T. Huthwelker; M. A. Brown; F. Vogel, Journal of Physical Chemistry A, 2013

Sulfur K-edge X-ray absorption spectroscopy (XAS) has been used to distinguish between aqueous and solid sulfates and to investigate changes in their speciation. Data have been collected for tetrahedrally coordinated S in K2SO4 and KHSO4 solids and aqueous solutions. With a first qualitative ...

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Experimental and Theoretical Study of the Reactions between MO2– (M = Fe, Co, Ni, Cu, and Zn) Cluster Anions and Hydrogen Sulfide

23-08-2013 | Mei-Ye Jia; Xun-Lei Ding; Sheng-Gui He; Mao-Fa Ge, Journal of Physical Chemistry A, 2013

Transition metal oxide cluster anions Mm18On– (M = Fe, Co, Ni, Cu, and Zn) were prepared by laser ablation and reacted with H2S in a fast flow reactor under thermal collision conditions. A time-of-flight mass spectrometer was used to detect the cluster distributions before and after the ...

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Theoretical Study of HOCl-Catalyzed Keto–Enol Tautomerization of β-Cyclopentanedione in an Explicit Water Environment

22-08-2013 | Cassian D’Cunha; Alexander N. Morozov; David C. Chatfield, Journal of Physical Chemistry A, 2013

The mechanism of acid-catalyzed keto–enol tautomerization of β-cyclopentanedione (CPD) in solution is studied computationally. Reaction profiles are first calculated for a limited solvation environment using ab initio and density functional methods. Barrier heights for systems including up to one ...

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