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7.533 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Acid–Base Formalism Extended to Excited State for O–H···S Hydrogen Bonding Interaction

26.08.2016 | Surjendu Bhattacharyya; Ved Prakash Roy; Sanjay Wategaonkar, Journal of Physical Chemistry A, 2016

Hydrogen bond can be regarded as an interaction between a base and a proton covalently bound to another base. In this context the strength of hydrogen bond scales with the proton affinity of the acceptor base and the pKa of the donor, i.e., it follows the acid–base formalism. This has been amply ...

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Threshold Ionization and Spin–Orbit Coupling of Ceracyclopropene Formed by Ethylene Dehydrogenation

26.08.2016 | Yuchen Zhang; Michael W. Schmidt; Sudesh Kumari; Mark S. Gordon; Dong-Sheng Yang, Journal of Physical Chemistry A, 2016

A Ce atom reaction with ethylene was carried out in a laser-vaporization metal cluster beam source. Ce(C2H2) formed by hydrogen elimination from ethylene was investigated by mass-analyzed threshold ionization (MATI) spectroscopy, isotopic substitutions, and relativistic quantum chemical ...

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Effect of the Keto Group on Yields and Composition of Organic Aerosol Formed from OH Radical-Initiated Reactions of Ketones in the Presence of NOx

26.08.2016 | Lucas B. Algrim; Paul J. Ziemann, Journal of Physical Chemistry A, 2016

Yields of secondary organic aerosol (SOA) were measured for OH radical-initiated reactions of the 2- through 6-dodecanone positional isomers and also n-dodecane and n-tetradecane in the presence of NOx. Yields decreased in the order n-tetradecane > dodecanone isomer average > n-dodecane, and the ...

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Effect of Curvature on Carbon Chemical Shielding in Extended Carbon Systems

26.08.2016 | Leah B. Casabianca, Journal of Physical Chemistry A, 2016

The effect of curvature on the chemical shielding of carbons in curved polycyclic aromatic hydrocarbons has been systematically studied by examining structures analogous to the circumcoronene molecule with different degrees of curvature. We attempt to eliminate effects from Knight shifts in ...

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Shock Tube Measurement for the Dissociation Rate Constant of Acetaldehyde Using Sensitive CO Diagnostics

26.08.2016 | Shengkai Wang; David F. Davidson; Ronald K. Hanson, Journal of Physical Chemistry A, 2016

The rate constant of acetaldehyde thermal dissociation, CH3CHO = CH3 + HCO, was measured behind reflected shock waves at temperatures of 1273–1618 K and pressures near 1.6 and 0.34 atm. The current measurement utilized sensitive CO diagnostics to track the dissociation of CH3CHO via oxygen atom ...

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Insights into the Nature of the Chemical Bonding in Thiophene-2-thiol from X-ray Absorption Spectroscopy

26.08.2016 | Julien J. H. Cotelesage; M. Jake Pushie; Linda Vogt; Monica Barney; Andrew Nissan; Ingrid J. Pickering; Graham N. George, Journal of Physical Chemistry A, 2016

Thiophenes are the simplest aromatic sulfur-containing compounds; they are widespread in fossil fuels and a variety of natural products, and they have vital roles in determining characteristic aromas that are important in food chemistry. We used a combination of sulfur K-edge X-ray absorption ...

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Spin–Spin Coupling in Nitrogen Atom Encapsulated C60, C59N, and Their Respective Dimers

25.08.2016 | Vinit; K.S. Sujith; C.N. Ramachandran, Journal of Physical Chemistry A, 2016

Density functional theoretical calculations were performed to study the stability and magnetic properties of nitrogen-encapsulated C60, C59N, and their respective dimers at B3LYP/6-311G* and B3LYP-GD2/6-311G* levels of theory. For the most stable spin state of each of the above complexes, spin ...

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Electronic and Photophysical Properties of [Re (L)(CO)3(phen)]+ and [Ru(L)2(bpy)2]2+ (L = imidazole), Building Units for Long-Range Electron Transfer in Modified Blue Copper Proteins

25.08.2016 | Maria Fumanal; Chantal Daniel, Journal of Physical Chemistry A, 2016

The electronic, optical, and photophysical properties of [Re(im)(CO)3(phen)]+ and [Ru(bpy)2(im)2]2+ (im = imidazole; phen = 1,10-phenanthroline; bpy = 2,2′-bipyridine) in water, including spin–orbit coupling (SOC) effects, were studied by means of density functional theory (DFT) and ...

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Anisotropic Coulomb Explosion of CO Ligands in Group 6 Metal Hexacarbonyls: Cr(CO)6, Mo(CO)6, W(CO)6

25.08.2016 | Hiroki Tanaka; Nobuaki Nakashima; Tomoyuki Yatsuhashi, Journal of Physical Chemistry A, 2016

Multiple ionization and subsequent Coulomb explosion have been studied for many organic molecules and their clusters; however, the metal complexes, particularly the large Coulombic interactions expected between a metal and its ligands, have not yet been explored. In this study, the angular ...

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Kinetic and Theoretical Study of the Nitrate (NO3) Radical Gas Phase Reactions with N-Nitrosodimethylamine and N-Nitrosodiethylamine

25.08.2016 | Mihayo Musabila Maguta; Yngve Stenstrøm; Claus J. Nielsen, Journal of Physical Chemistry A, 2016

The reaction rates of (CH3)2NNO and (CH3CH2)2NNO with NO3 radicals were determined relative to formaldehyde (CH2O) and ethene (CH2CH2) at 298 ± 2 K and 1013 ± 10 hPa in purified air by long path FTIR spectroscopy. The reactions are too slow to be of importance at atmospheric conditions: ...

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