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5.966 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Gas-Phase Kinetics of the N + C2N Reaction at Low Temperature

20.03.2015 | James W. Stubbing; Gianmarco Vanuzzo; Audrey Moudens; Jean-Christophe Loison; Kevin M. Hickson, Journal of Physical Chemistry A, 2015

The rate of the gas-phase N(4S) + C2N(X∼2Πi) reaction has been measured in a continuous supersonic flow reactor down to 54 K through the relative-rate method using the N(4S) + OH(X2Π) → H(2S) + NO(X2Π) reaction as a reference. The microwave discharge technique was employed to produce high ...

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Halide Abstraction from Halogenated Acetate Ligands by Actinyls: A Competition between Bond Breaking and Bond Making

20.03.2015 | Phuong D. Dau; John K. Gibson, Journal of Physical Chemistry A, 2015

Transfer of halogen atoms from halogenated acetate ligands, CX3CO2 (X = F, Cl, Br), to actinyls, AnO22+ (An = U, Np, Pu) is stimulated by collision-induced dissociation (CID) in a quadrupole ion trap. CID of [AnO2(CF3CO2)3]− complexes results exclusively in F atom transfer, concomitant with ...

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Identification of Alcohol Conformers by Raman Spectra in the C–H Stretching Region

20.03.2015 | Lin Chen; Weiduo Zhu; Ke Lin; Naiyin Hu; Yuanqin Yu; Xiaoguo Zhou; Lan-Feng Yuan; Shui-Ming Hu; Yi Luo, Journal of Physical Chemistry A, 2015

The spontaneous polarized Raman spectra of normal and deuterated alcohols (C2–C5) have been recorded in the C–H stretching region. In the isotropic Raman spectra, a doublet of −CαH stretching vibration is found for all alcohols at below 2900 cm–1 and above 2950 cm–1. By comparing the experimental ...

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Correction to “Reoxidation of Photoreduced Polyoxotungstate [PW12O40]4–) by Different Oxidants in the Presence of a Model Pollutant. Kinetics and Reaction Mechanism”

20.03.2015 | Bing Yang; Joseph J. Pignatello; Dong Qu; Baoshan Xing, Journal of Physical Chemistry A, 2015

The Journal of Physical Chemistry A DOI: 10.1021/acs.jpca.5b02221

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Controlling Factors in the Rates of Oxidation of Anilines and Phenols by Triplet Methylene Blue in Aqueous Solution

19.03.2015 | Paul R. Erickson; Nicolas Walpen; Jennifer J. Guerard; Soren N. Eustis; J. Samuel Arey; Kristopher McNeill, Journal of Physical Chemistry A, 2015

Anilines and phenols are structurally similar compound classes that both are susceptible to oxidation by excited state triplet sensitizers but undergo oxidation by different mechanisms. To gain an understanding of the factors that control the rate of oxidation of anilines and phenols by triplet ...

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H and D Attachment to Naphthalene: Spectra and Thermochemistry of Cold Gas-Phase 1-C10H9 and 1-C10H8D Radicals and Cations

19.03.2015 | Olha Krechkivska; Callan M. Wilcox; Bun Chan; Rebecca Jacob; Yu Liu; Klaas Nauta; Scott H. Kable; Leo Radom; Timothy ..., Journal of Physical Chemistry A, 2015

Excitation spectra of the 1H-naphthalene (1-C10H9) and 1D-naphthalene (1-C10H8D) radicals, and their cations, are obtained by laser spectroscopy and mass spectrometry of a skimmed free-jet expansion following an electrical discharge. The spectra are assigned on the basis of density functional ...

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Theoretical Study on Structures and Bond Properties of NpO2m+ Ions and NpO2(H2O)nm+ (m = 1–2, n = 1–6) Complexes in the Gas Phase and Aqueous Solution

19.03.2015 | Yao-Peng Yin; Chen-Zhong Dong; Xiao-Bin Ding, Journal of Physical Chemistry A, 2015

The equilibrium structures, vibrational frequencies, and bond characteristics of NpO2m+ ions and NpO2(H2O)nm+ (m = 1–2, n = 1–6) complexes have been studied by carrying out ab initio calculations in the gas phase and aqueous solution. The geometries have been obtained at the B3LYP level with the ...

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Theoretical Study of Acene-Bridged Dyes for Dye-Sensitized Solar Cells

18.03.2015 | Minjie Li; Li Kou; Ling Diao; Qing Zhang; Zhonggao Li; Qiang Wu; Wencong Lu; Dengyu Pan, Journal of Physical Chemistry A, 2015

The electronic structures and absorption spectra for a series of acene-based organic dyes and the adsorption energy and optical properties for these dyes adsorbed on (TiO2)38 have been investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. ...

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Explicit versus Implicit Solvation Effects on the First Hyperpolarizability of an Organic Biphotochrome

18.03.2015 | Jean Quertinmont; Benoît Champagne; Frédéric Castet; Marcelo Hidalgo Cardenuto, Journal of Physical Chemistry A, 2015

The first hyperpolarizability of the four trans forms of a dithienylethene indolinooxazolidine biphotochrome in acetonitrile solution has been evaluated by using two solvation models, an explicit and an implicit one. The implicit solvation model is the integral equation formalism of the ...

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The Thermochemistry of Cubane 50 Years after Its Synthesis: A High-Level Theoretical Study of Cubane and Its Derivatives

18.03.2015 | Filipe Agapito; Rui C. Santos; Rui M. Borges dos Santos; José A. Martinho Simões, Journal of Physical Chemistry A, 2015

The gas-phase enthalpy of formation of cubane (603.4 ± 4 kJ mol–1) was calculated using an explicitly correlated composite method (W1-F12). The result obtained for cubane, together with the experimental value for the enthalpy of sublimation, 54.8 ± 2.0 kJ mol–1, led to 548.6 ± 4.5 kJ mol–1 for ...

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