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6.047 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Infrared Photodissociation Spectroscopy of Mass-Selected Heteronuclear Iron–Copper Carbonyl Cluster Anions in the Gas Phase

24.04.2015 | Ning Zhang; Mingbiao Luo; Chaoxian Chi; Guanjun Wang; Jieming Cui; Mingfei Zhou, Journal of Physical Chemistry A, 2015

Mass-selected heteronuclear iron–copper carbonyl cluster anions CuFe(CO)n– (n = 4–7) are studied by infrared photodissociation spectroscopy in the carbonyl stretching frequency region in the gas phase. The cluster anions are produced via a laser vaporization supersonic cluster ion source. Their ...

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Sensitization of an Endogenous Photosensitizer: Electronic Spectroscopy of Riboflavin in the Proximity of Semiconductor, Insulator, and Metal Nanoparticles

24.04.2015 | Siddhi Chaudhuri; Samim Sardar; Damayanti Bagchi; Shib Shankar Singha; Peter Lemmens; Samir Kumar Pal, Journal of Physical Chemistry A, 2015

Riboflavin (Rf) is a class of important vitamins (Vitamin B2) and a well-known antioxidant. Here we have synthesized nanohybrids of Rf with a number of inorganic nanoparticles (NPs); namely zinc oxide (ZnO), titanium oxide (TiO2), aluminum oxide (Al2O3) and gold NPs of similar sizes. While high ...

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Experimental and Chemical Kinetics Study of the Effects of Halon 1211 (CF2BrCl) on the Laminar Flame Speed and Ignition of Light Hydrocarbons

17.04.2015 | Olivier Mathieu; Charles Keesee; Claire Gregoire; Eric L. Petersen, Journal of Physical Chemistry A, 2015

In this study, the effect of Halon 1211 (CF2BrCl) on the ignition delay time and laminar flame speed of CH4, C2H4, and C3H8 were investigated experimentally for the first time. The results showed that the effects of Halon 1211 on the ignition delay time are strongly dependent on the hydrocarbon: ...

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Unraveling the Conformational Landscape of Triallyl Phosphate: Matrix Isolation Infrared Spectroscopy and Density Functional Theory Computations

17.04.2015 | N. Ramanathan; C. V. S. Brahmmananda Rao; K. Sankaran; K. Sundararajan, Journal of Physical Chemistry A, 2015

The conformations of triallyl phosphate (TAP) were studied using matrix isolation infrared spectroscopy and density functional theory (DFT) calculations. TAP was trapped in N2, Ar, and Xe matrixes at 12 K using an effusive source and the resultant infrared spectra recorded. The computational ...

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Thermal Dissociation and Roaming Isomerization of Nitromethane: Experiment and Theory

17.04.2015 | Christopher J. Annesley; John B. Randazzo; Stephen J. Klippenstein; Lawrence B. Harding; Ahren W. Jasper; Yuri Georg ..., Journal of Physical Chemistry A, 2015

The thermal decomposition of nitromethane provides a classic example of the competition between roaming mediated isomerization and simple bond fission. A recent theoretical analysis suggests that as the pressure is increased from 2 to 200 Torr the product distribution undergoes a sharp transition ...

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Threshold Photoelectron Spectra of Combustion Relevant C4H5 and C4H7 Isomers

17.04.2015 | Melanie Lang; Fabian Holzmeier; Patrick Hemberger; Ingo Fischer, Journal of Physical Chemistry A, 2015

Threshold photoelectron spectra of combustion relevant C4H5 isomers, 2-butyn-1-yl and 1-butyn-3-yl, and C4H7 isomers, 1-methylallyl and 2-methylallyl, have been recorded using vacuum ultraviolet synchrotron radiation. Adiabatic ionization energies (IEad) have been determined by assigning ...

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Assessment of Hybrid Density Functionals for the Adsorption of Carbon Monoxide on Platinum Model Clusters

16.04.2015 | Thomas M. Soini; Alexander Genest; Notker Rösch, Journal of Physical Chemistry A, 2015

We examined computationally the adsorption of CO on various sites of (111) facets of the model clusters Pt79 and Pt225 with the semilocal exchange–correlation functionals PBE, TPSS, and M06L as well as their corresponding hybrid DFT variants PBE0, TPSSh, and M06. The adsorption of CO molecules on ...

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Interactions between Heterogeneous Uptake and Adsorption of Sulfur Dioxide and Acetaldehyde on Hematite

16.04.2015 | Xi Zhao; Lingdong Kong; Zhenyu Sun; Xiaoxiao Ding; Tiantao Cheng; Xin Yang; Jianmin Chen, Journal of Physical Chemistry A, 2015

Sulfur dioxide and organic aldehydes in the atmosphere are ubiquitous and often correlated with mineral dust aerosols. Heterogeneous uptake and adsorption of one of these species on mineral aerosols can potentially change the properties of the particles and further affect the subsequent ...

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Theoretical Investigation on the Reaction between OH Radical and 4,4-Dimethyl-1-pentene in the Presence of O2

16.04.2015 | Weichao Zhang; Benni Du, Journal of Physical Chemistry A, 2015

The atmospheric oxidation mechanism of 4,4-dimethyl-1-pentene (DMP441) initiated by OH radical has been theoretically investigated at the BH&HLYP/6-311++G(d,p) and CCSD(T)/6-31+G(d,p) levels of theory. HC(O)H and 3,3-dimethylbutanal [(CH3)3CCH2C(O)H] are identified in our calculations as major ...

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Probing Mobility-Selected Saccharide Isomers: Selective Ion–Molecule Reactions and Wavelength-Specific IR Activation

15.04.2015 | Oscar Hernandez; Samantha Isenberg; Vincent Steinmetz; Gary L. Glish; Philippe Maitre, Journal of Physical Chemistry A, 2015

Differential Ion Mobility Spectrometry (DIMS) provides orthogonal separation to mass spectrometry, and DIMS combined with the high sensitivity of a quadrupole ion-trap is shown to be useful for the separation and identification of saccharides. A comprehensive analysis of the separation of anomers ...

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