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8.504 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Substituent Effect on Intramolecular Charge Transfer of Symmetric Methoxy-Substituted Bi-1,3,4-oxadiazole Derivatives

30.10.2017 | Fangyi Chen; Wanxi Zhang; Taiji Tian; Binglian Bai; Haitao Wang; Min Li, Journal of Physical Chemistry A, 2017

Intramolecular charge-transfer characteristics of a series symmetric methoxy -substituted bi-1,3,4-oxadiazole derivatives with various substituted positions and quantities have been studied with a combination of experimental techniques and theoretical calculations to investigate the substituent ...

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Autocatalytic Oxidation of Trithionate by Iodate in a Strongly Acidic Medium

19.10.2017 | György Csekő; Changwei Pan; Qingyu Gao; Chen Ji; Attila K. Horváth, Journal of Physical Chemistry A, 2017

The trithionate–iodate reaction has been studied spectrophotometrically in an acidic medium at 25.0 ± 0.1 °C in phosphoric acid/dihydrogen phosphate buffer, monitoring the absorbance at 468 nm at the isosbestic point of the iodine–triiodide ion system and at I = 0.5 M ionic strength adjusted by ...

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Isocyanate Formation from Reactions of Early Lanthanide Metal Atoms with NO and CO in Solid Argon

10.10.2017 | Jiwen Jian; Qingnan Zhang; Xuan Wu; Mingfei Zhou, Journal of Physical Chemistry A, 2017

The Journal of Physical Chemistry A DOI: 10.1021/acs.jpca.7b08586

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Rotational Excitation of the CP(Χ2Σ+) Open Shell Molecule Due to Collision with He(1S)

06.10.2017 | Cheikh T. Bop; N. A. Boye Faye; K. Hammami; N. Jaïdane, Journal of Physical Chemistry A, 2017

Phosphorus bearing molecules have been discovered in the circumstellar and interstellar media. Modeling their abundance accurately requires computations of rate coefficients induced by collision with He and H2 (i.e., the most abundant gaseous components). These calculations may be carried out by ...

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Identifying the Oscillatory Mechanism of the Glucose Oxidase–Catalase Coupled Enzyme System

27.09.2017 | František Muzika; Radovan Jurašek; Lenka Schreiberová; Vuk Radojković; Igor Schreiber, Journal of Physical Chemistry A, 2017

We provide experimental evidence of periodic and aperiodic oscillations in an enzymatic system of glucose oxidase–catalase in a continuous-flow stirred reactor coupled by a membrane with a continuous-flow reservoir supplied with hydrogen peroxide. To describe such dynamics, we formulate a ...

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Zerovalent Selenium Adsorption Mechanisms on CaO Surface: DFT Calculation and Experimental Study

26.09.2017 | Yaming Fan; Yuqun Zhuo; Zhenwu Zhu; Wen Du; Liangliang Li, Journal of Physical Chemistry A, 2017

Zerovalent Se (Se atom and small Se2 molecule) adsorption mechanisms on a CaO surface were studied by both density functional theory (DFT) calculations and adsorption experiments. Nonvalent Se adsorption on the CaO(001) surface was simulated using a slab model. The adsorption energy, adsorption ...

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Cryogenic Photochemical Synthesis and Electronic Spectroscopy of Cyanotetracetylene

25.09.2017 | Urszula Szczepaniak; Robert Kołos; Marcin Gronowski; Michèle Chevalier; Jean-Claude Guillemin; Michał Turowski; Thom ..., Journal of Physical Chemistry A, 2017

HC9N is a molecule of astrochemical interest. In this study, it was produced in cryogenic Ar and Kr matrices from UV-photolyzed diacetylene/cyanodiacetylene mixtures. Its strong phosphorescence was discovered and served for the identification of the compound. Vibrationally resolved ...

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Near-IR Photoluminescence of C60+

25.09.2017 | Dmitry V. Strelnikov; Bastian Kern; Manfred M. Kappes, Journal of Physical Chemistry A, 2017

We have observed that C60+ ions isolated in cryogenic matrices show distinct near-IR photoluminescence upon excitation in the near-IR range. By contrast, UV photoexcitation does not lead to measurable luminescence. Near-IR C60+ photoluminescence is a one-photon process. The emission is mainly ...

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The Versatile Personality of Beryllium: Be(O2)1–2 vs Be(CO)1–2

08.09.2017 | Isuru R. Ariyarathna; Evangelos Miliordos, Journal of Physical Chemistry A, 2017

To reveal the diverse chemistry of beryllium, we employ multireference methodologies to study the ground and several excited electronic states of the titled beryllium oxides and carbonyls. The two types of complexes serve as model systems to describe the various ways that beryllium can form ...

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IR Spectroscopy of Protonated Acetylacetone and Its Water Clusters: Enol–Keto Tautomers and Ion→Solvent Proton Transfer

08.09.2017 | Daniel T. Mauney; Jonathon A. Maner; Michael A. Duncan, Journal of Physical Chemistry A, 2017

Protonated ions of acetylacetone, H+(Hacac), and their argon-tagged analogues are produced via a pulsed discharge and cooled in a supersonic expansion. These ions are mass analyzed, selected in a time-of-flight spectrometer, and studied with infrared laser photodissociation spectroscopy using the ...

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