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5.812 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Infrared Matrix Isolation and Theoretical Studies of Reactions of Ozone with Bicyclic Alkenes: α-Pinene, Norbornene, and Norbornadiene

02.01.2015 | Roger W. Kugel; Bruce S. Ault, Journal of Physical Chemistry A, 2015

The reactions of ozone with three bicyclic alkenes, α-pinene, norbornene, and norbornadiene, were studied by low-temperature (14 K), argon matrix isolation infrared spectroscopy including 18O isotope-labeling studies. Theoretical calculations of some of the proposed reaction intermediates and ...

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Gas-Phase Acidities of Nitrated Azoles as Determined by the Extended Kinetic Method and Computations

31.12.2014 | Charles M. Nichols; William M. Old; W. Carl Lineberger; Veronica M. Bierbaum, Journal of Physical Chemistry A, 2014

Making use of the extended kinetic method and the alternative method for data analysis, we have experimentally determined ΔH°acid (kcal/mol) for six mononitrated azole species (2-nitropyrrole = 337.0, 3-nitropyrrole = 335.8, 3-nitropyrazole = 330.5, 4-nitropyrazole = 329.5, 2-nitroimidazole = ...

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Vibrational Spectra, Theoretical Calculations, and Two-Dimensional Potential Energy Surface for the Ring-Puckering Vibrations of 2,4,7-Trioxa[3.3.0]octane

31.12.2014 | Hye Jin Chun; Niklas Meinander; John R. Villarreal; Jaan Laane, Journal of Physical Chemistry A, 2014

2,4,7-Trioxa[3.3.0]octane (247TOO) is an unusual bicyclic molecule which can exist in four different conformational forms which are determined by the directions of the two ring- puckering motions. The vibrational assignments of 247TOO have been made based on its infrared and Raman spectra and ...

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Exploring Non-Condon Effects in a Covalent Tetracene Dimer: How Important Are Vibrations in Determining the Electronic Coupling for Singlet Fission?

31.12.2014 | Ethan C. Alguire; Joseph E. Subotnik; Niels H. Damrauer, Journal of Physical Chemistry A, 2014

Singlet fission (SF) offers opportunities for wavelength-selective processing of solar photons with an end goal of achieving higher efficiency inexpensive photovoltaic or solar-fuels-producing devices. In order to evaluate new molecular design strategies and for theoretical exploration of ...

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Counterion and Substrate Effects on Barrier Heights of the Hydrolytic Kinetic Resolution of Terminal Epoxides Catalyzed by Co(III)-salen

30.12.2014 | Matthew R. Kennedy; Lori A. Burns; C. David Sherrill, Journal of Physical Chemistry A, 2014

Density functional theory (DFT) has been applied to the proposed rate-limiting step of the hydrolytic kinetic resolution (HKR) of terminal epoxides as catalyzed by Co-salen-X (X = counterion) in order to resolve questions surrounding the mechanism. The present results indicate that the bimetallic ...

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Molecular Structure and Internal Rotation of CF3 Group of Methyl Trifluoroacetate: Gas Electron Diffraction, Microwave Spectroscopy, and Quantum Chemical Calculation Studies

30.12.2014 | Nobuhiko Kuze; Atsushi Ishikawa; Maho Kono; Takayuki Kobayashi; Noriyuki Fuchisawa; Takemasa Tsuji; Hiroshi Takeuchi, Journal of Physical Chemistry A, 2014

The molecular structure of methyl trifluoroacetate (CF3COOCH3) has been determined by gas electron diffraction (GED), microwave spectroscopy (MW), and quantum chemical calculations (QC). QC study provides the optimized geometries and force constants of the molecule. They were used to estimate the ...

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Structural Studies of 1,1-Dimethyl-2-oxy-1-silacyclohexane by Means of Matrix Isolation Infrared Absorption Spectroscopy

30.12.2014 | Justinas Ceponkus; Mindaugas Jonusas; Colin P. Cotter; Milda Pucetaite; Valdemaras Aleksa; Gamil A. Guirgis; Valdas ..., Journal of Physical Chemistry A, 2014

Infrared spectra of gaseous, liquid, and matrix-isolated samples of newly synthesized 1,1-dimethyl-2-oxy-1-silacyclohexane were recorded. Raman spectra of 1,1-dimethyl-2-oxy-1-silacyclohexane in liquid and solid states were obtained in the temperature range from 170 to 340 K. Ab initio HF and DFT ...

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Evolution of Silver Nanoparticles in the Rat Lung Investigated by X-ray Absorption Spectroscopy

30.12.2014 | R. Andrew Davidson; Donald S. Anderson; Laura S. Van Winkle; Kent E. Pinkerton; T. Guo, Journal of Physical Chemistry A, 2014

Following a 6-h inhalation exposure to aerosolized 20 and 110 nm diameter silver nanoparticles, lung tissues from rats were investigated with X-ray absorption spectroscopy, which can identify the chemical state of silver species. Lung tissues were processed immediately after sacrifice of the ...

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Conformation Dynamics and Polarization Effect of α,α-Trehalose in a Vacuum and in Aqueous and Salt Solutions

29.12.2014 | Zigui Kan; Xiufen Yan; Jing Ma, Journal of Physical Chemistry A, 2014

Conformational changes of α,α-trehalose in a vacuum, water, and 0–20 wt % NaCl solutions were investigated by means of molecular dynamics (MD) simulations at different levels of density function theory (DFT) and with fixed-charge nonpolarizable and variable-charge force fields (FFs), ...

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Effects of Molecular Symmetry on Quantum Reaction Dynamics: Novel Aspects of Photoinduced Nonadiabatic Dynamics

29.12.2014 | Salih Al-Jabour; Monika Leibscher, Journal of Physical Chemistry A, 2014

Nonadiabatic coupling terms (NACTs) between different electronic states lead to fast radiationless decay in photoexcited molecules. Using molecular symmetry, i.e., symmetry with respect to permutation of identical nuclei and inversion of the molecule in space, the irreducible representations of ...

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