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5.759 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

14.12.2014 | Ka Un Lao; John M. Herbert, Journal of Physical Chemistry A, 2014

We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent interactions. These methods combine an efficient, iterative, monomer-based approach to computing many-body polarization interactions with a two-body version of symmetry-adapted perturbation theory (SAPT). The ...

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Structure–Property Relationships in an Iridium(III) Bis(Terpyridine) Complex with Extended Conjugated Side chains

12.12.2014 | Joachim Kübel; Andreas Winter; Ulrich S. Schubert; Benjamin Dietzek, Journal of Physical Chemistry A, 2014

Iridium(III) bis(terpyridine) complexes are known as excellent triplet emitters with emission lifetimes in the order of microseconds. We report the homoleptic complex [IrL2]3+ (L = 4′-(4–2,5-bis(octyloxy)-4-styrylphenyl)ethinyl)phenyl)-2,2′:6′,2″-terpyridine) that shows no detectable ...

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Role of Hydrogen Abstraction Acetylene Addition Mechanisms in the Formation of Chlorinated Naphthalenes. 2. Kinetic Modeling and the Detailed Mechanism of Ring Closure

12.12.2014 | Grant J. McIntosh; Douglas K. Russell, Journal of Physical Chemistry A, 2014

The dominant formation mechanisms of chlorinated phenylacetylenes, naphthalenes, and phenylvinylacetylenes in relatively low pressure and temperature (∼40 Torr and 1000 K) pyrolysis systems are explored. Mechanism elucidation is achieved through a combination of theoretical and experimental ...

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Vibrations of Bioionic Liquids by Ab Initio Molecular Dynamics and Vibrational Spectroscopy

12.12.2014 | Luana Tanzi; Paola Benassi; Michele Nardone; Fabio Ramondo, Journal of Physical Chemistry A, 2014

Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have ...

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Extended Y-Rule Method for the Characterization of the Aromatic Sextets in Cata-Condensed Polycyclic Aromatic Hydrocarbons

12.12.2014 | Jorge O. Oña-Ruales; Yosadara Ruiz-Morales, Journal of Physical Chemistry A, 2014

The location, number, and migrating behavior of the sextets in the cata-condensed benzenoid polycyclic aromatic hydrocarbons with available bay regions have been determined by a new proposed topological methodology called the extended Y-rule. The precursor of this rule is the well-known Y-rule ...

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Role of Hydrogen Abstraction Acetylene Addition Mechanisms in the Formation of Chlorinated Naphthalenes. 1. A Quantum Chemical Investigation

12.12.2014 | Grant J. McIntosh; Douglas K. Russell, Journal of Physical Chemistry A, 2014

The addition of chloroacetylene or tetrachlorovinylacetylene to 2,4,5-trichlorophenyl radicals, leading to the formation of tetra-, penta-, and hexachloronaphthalene congeners, has been explored at the M06-2X/6-311+G(3df,3p)//B3LYP/6-31G(d) level of theory. The accuracy of this method was ...

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Carbon Dioxide Capture with the Ozone-like Polynitrogen Molecule Li3N3

12.12.2014 | Miquel Torrent-Sucarrat; António J. C. Varandas, Journal of Physical Chemistry A, 2014

In a very recent article (Chem.—Eur. J. 2014, 20, 6636), Olson et al. performed a theoretical study of the low-lying isomers of Li3N3 and found that two of the most stable structures show a novel N33– molecular motif, which possesses structural and chemical bonding features similar to ozone. We ...

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Formation of 6-Methyl-1,4-dihydronaphthalene in the Reaction of the p-Tolyl Radical with 1,3-Butadiene under Single-Collision Conditions

12.12.2014 | Dorian S. N. Parker; Beni B. Dangi; Ralf. I. Kaiser; Adeel Jamal; Mikhail Ryazantsev; Keiji Morokuma, Journal of Physical Chemistry A, 2014

Crossed molecular beam reactions of p-tolyl (C7H7) plus 1,3-butadiene (C4H6), p-tolyl (C7H7) plus 1,3-butadiene-d6 (C4D6), and p-tolyl-d7 (C7D7) plus 1,3-butadiene (C4H6) were carried out under single-collision conditions at collision energies of about 55 kJ mol–1. 6-Methyl-1,4-dihydronaphthalene ...

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Conjugation in and Optical Properties of 1-R-1,2-Diphospholes and 1-R-Phospholes

12.12.2014 | Sergey A. Katsyuba; Timur I. Burganov; Elena E. Zvereva; Almaz A. Zagidullin; Vasily A. Miluykov; Peter Lönnecke; Ev ..., Journal of Physical Chemistry A, 2014

The strength of conjugation between the diene moieties of 1-R-1,2-diphospholes and 1-R-phospholes and exocyclic phenyl groups of these P-heteroles has been quantitatively characterized by the use of Raman activities of the bands of the phenyl substituents. It is shown that conjugation in both ...

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Identifying Key Residues for Protein Allostery through Rigid Residue Scan

11.12.2014 | Robert Kalescky; Jin Liu; Peng Tao, Journal of Physical Chemistry A, 2014

Allostery is a ubiquitous process for protein regulatory activity in which a binding event can change a protein’s function carried out at a distal site. Despite intensive theoretical and experimental investigation of protein allostery in the past five decades, effective methods have yet to be ...

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