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8.689 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Exothermic or Endothermic Decomposition of Disubstituted Tetrazoles Tuned by Substitution Fashion and Substituents

22.12.2017 | Yu-Hui Jia; Kai-Xiang Yang; Shi-Lu Chen; Mu-Hua Huang, Journal of Physical Chemistry A, 2017

Nitrogen-rich compounds such as tetrazoles are widely used as candidates in gas-generating agents. However, the details of the differentiation of the two isomers of disubstituted tetrazoles are rarely studied, which is very important information for designing advanced materials based on ...

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Computational Comparison of Different Reagent Ions in the Chemical Ionization of Oxidized Multifunctional Compounds

22.12.2017 | Noora Hyttinen; Rasmus V. Otkjær; Siddharth Iyer; Henrik G. Kjaergaard; Matti P. Rissanen; Paul O. Wennberg; Theo Kurtén, Journal of Physical Chemistry A, 2017

High pressure anion chemical ionization is commonly used for the detection of neutral molecules in the gas phase. The detection efficiency in these measurements depends on how strongly the reagent ion binds to the neutral target molecule. We have calculated the binding strength of nitrate (NO3–), ...

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Gas-Phase Acidities and Basicities of Alanines and N-Benzylalanines by the Extended Kinetic Method

22.12.2017 | Rafael Notario; Juan Z. Dávalos; Ramón Guzmán-Mejía; Eusebio Juaristi, Journal of Physical Chemistry A, 2017

The Journal of Physical Chemistry A DOI: 10.1021/acs.jpca.7b10358

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Aluminum Atom Activation of C–S Bonds: An EPR Study of the Intermediates Formed in the Reaction Between Aluminum Atoms and Dialkyl Sulfides

21.12.2017 | Helen A. Joly; Chad Orsini, Journal of Physical Chemistry A, 2017

The major mononuclear aluminum species obtained in the reaction of aluminum atoms with dimethyl sulfide (DMS) and diethyl sulfide (DES), under cryogenic conditions, are the C–S insertion products, CH3AlSCH3 and CH3CH2AlSCH2CH3, respectively, showing that aluminum atoms can activate C–S bonds. The ...

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Intramolecular HB Interactions Evidenced in Dibenzoyl Oxalamide Derivatives: NMR, QTAIM, and NCI Studies

21.12.2017 | P. Dhanishta; Sandeep Kumar Mishra; N. Suryaprakash, Journal of Physical Chemistry A, 2017

Extensive NMR spectroscopic studies revealed information on the occurrence of bifurcated intramolecular hydrogen bond in the dibenzoyl oxalamide derivatives. One-dimensional NMR experiments, viz., solvent dilution, temperature perturbation, and two-dimensional experimental techniques, such as ...

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Photochemistry of the H2O/CO System Revisited: The HXeOH···CO Complex in a Xenon Matrix

21.12.2017 | Sergey V. Ryazantsev; Jan Lundell; Vladimir I. Feldman; Leonid Khriachtchev, Journal of Physical Chemistry A, 2017

We report on the complex of a noble-gas hydride HXeOH with carbon monoxide. This species is prepared via the annealing-induced H + Xe + OH···CO reaction in a xenon matrix, the OH···CO complexes being produced by VUV photolysis of the H2O···CO complexes. The H–Xe stretching mode of the HXeOH···CO ...

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Effect of Ammonia and Formic Acid on the OH• + HCl Reaction in the Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways

21.12.2017 | Subhasish Mallick; Saptarshi Sarkar; Biman Bandyopadhyay; Pradeep Kumar, Journal of Physical Chemistry A, 2017

Quantum chemical calculations at QCISD and CCSD(T) levels of theory have been performed to investigate the effect of NH3 and HCO2H on the reaction between OH• and HCl. Potential energy profiles indicate that both NH3 and HCO2H catalyzed reactions could proceed through two different channels, ...

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Vibrational Energy Relaxation: A Benchmark for Mixed Quantum–Classical Methods

21.12.2017 | Amber Jain; Joseph E. Subotnik, Journal of Physical Chemistry A, 2017

We investigate the ability of mixed quantum–classical methods to capture the dynamics of vibrational energy relaxation. Several methods, including surface hopping, and Ehrenfest and symmetrical quasiclassical (SQC) dynamics, are benchmarked for the exactly solvable model problem of a harmonic ...

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Molybdenum Oxide Cluster Anion Reactions with C2H4 and H2O: Cooperativity and Chemifragmentation

20.12.2017 | Manisha Ray; Richard N. Schaugaard; Josey E. Topolski; Jared O. Kafader; Krishnan Raghavachari; Caroline Chick Jarrold, Journal of Physical Chemistry A, 2017

To probe the mechanism of sacrificial reagents in catalytic processes, product distributions from MoxOy– clusters reacting individually with C2H4 and H2O are compared with those from reactions with a C2H4 + H2O mixture, with the thermodynamics explored computationally. These molecules were chosen ...

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Time-Resolved Infrared Spectroscopy on Plant Cryptochrome—Relevance of Proton Transfer and ATP Binding for Signaling

20.12.2017 | Lea Schroeder; Sabine Oldemeyer; Tilman Kottke, Journal of Physical Chemistry A, 2017

Plant cryptochromes are light receptors in land plants and algae with very diverse functions such as circadian timing and lifecycle progression. The receptor consists of a photolyase homology region (PHR) binding the flavin chromophore and a C-terminal extension (CCT) responsible for signaling. ...

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