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5.071 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Resonance IR: A Coherent Multidimensional Analogue of Resonance Raman

20.04.2014 | Erin S. Boyle; Nathan A. Neff-Mallon; Jonathan D. Handali; John C. Wright, Journal of Physical Chemistry A, 2014

This work demonstrates the use of triply resonant sum frequency (TRSF) spectroscopy as a “resonance IR” analogue to resonance Raman spectroscopy. TRSF is a four-wave-mixing process where three lasers with independent frequencies interact coherently with a sample to generate an output at their ...

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Investigation of the Electronic Structures of Organolanthanide Sandwich Complex Anions by Photoelectron Spectroscopy: 4f Orbital Contribution in the Metal–Ligand Interaction

18.04.2014 | Natsuki Hosoya; Keizo Yada; Tomohide Masuda; Erika Nakajo; Satoshi Yabushita; Atsushi Nakajima, Journal of Physical Chemistry A, 2014

The electronic structures of lanthanide (Ln) ions sandwiched between 1,3,5,7-cyclooctatetraene (COT), Ln(COT)2–, have been investigated by anion photoelectron spectroscopy. Complexes of 12 Ln atoms were investigated (excluding promethium (Pm), europium (Eu), and ytterbium (Yb)). The 213 nm ...

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State-Dependent Global and Local Electrophilicity of the Aryl Cations

18.04.2014 | Sergey V. Bondarchuk; Boris F. Minaev, Journal of Physical Chemistry A, 2014

Two alternative approaches—vertical and adiabatic—are used to estimate global and local electrophilicity (ω and ωk+) indexes for a series of aryl cations in both the ground and first excited electronic states using the well-known Parr scheme. The energy parameters used in these methods are ...

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7-Hydroxyflavone Revisited: Spectral, Acid–Base Properties, and Interplay of the Protolytic Forms in the Ground and Excited States

18.04.2014 | Illia E. Serdiuk; Andrii S. Varenikov; Alexander D. Roshal, Journal of Physical Chemistry A, 2014

Spectral and acid–base properties of 7-hydroxyflavone (7HF) in the ground and excited states were investigated with a purpose to enable reasonable application of this dye and its derivatives as fluorescent probes. Analysis of solvatochromic and solvatofluorochromic ability of 7HF in 20 solvents, ...

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Cooperativity of Halogen, Chalcogen, and Pnictogen Bonds in Infinite Molecular Chains by Electronic Structure Theory

18.04.2014 | Janine George; Volker L. Deringer; Richard Dronskowski, Journal of Physical Chemistry A, 2014

Halogen bonds (XBs) are intriguing noncovalent interactions that are frequently being exploited for crystal engineering. Recently, similar bonding mechanisms have been proposed for adjacent main-group elements, and noncovalent “chalcogen bonds” and “pnictogen bonds” have been identified in ...

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Vibrational Spectroscopy of the Water–Nitrate Complex in the O–H Stretching Region

18.04.2014 | Nadja Heine; Eric G. Kratz; Risshu Bergmann; Daniel P. Schofield; Knut R. Asmis; Kenneth D. Jordan; Anne B. McCoy, Journal of Physical Chemistry A, 2014

The vibrational spectroscopy of the nitrate-water isotopologues is studied in the O–H and O–D stretching regions using temperature-dependent infrared multiple photon dissociation spectroscopy combined with calculations of the anharmonic spectra. At a temperature of 15 K a series of discrete peaks ...

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Trends in Bond Dissociation Energies of Alcohols and Aldehydes Computed with Multireference Averaged Coupled-Pair Functional Theory

18.04.2014 | Victor B. Oyeyemi; John A. Keith; Emily A. Carter, Journal of Physical Chemistry A, 2014

As part of our ongoing investigation of the combustion chemistry of oxygenated molecules using multireference correlated wave function methods, we report bond dissociation energies (BDEs) in C1–C4 alcohols (from methanol to the four isomers of butanol) and C1–C4 aldehydes (from methanal to ...

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Revisiting the Calculation of I/V Profiles in Molecular Junctions Using the Uncertainty Principle

17.04.2014 | Nicolás Ramos-Berdullas; Marcos Mandado, Journal of Physical Chemistry A, 2014

Ortiz and Seminario (J. Chem. Phys. 2007, 127, 111106/1–3) proposed some years ago a simple and direct approach to obtain I/V profiles from the combination of ab initio equilibrium electronic structure calculations and the uncertainty principle as an alternative or complementary tool to more ...

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Excitation of Biomolecules with Incoherent Light: Quantum Yield for the Photoisomerization of Model Retinal

17.04.2014 | T. V. Tscherbul; P. Brumer, Journal of Physical Chemistry A, 2014

Cis–trans isomerization in retinal, the first step in vision, is often computationally studied from a time-dependent viewpoint. Motivation for such studies lies in coherent pulsed laser experiments that explore the isomerization dynamics. However, such biological processes take place naturally in ...

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Thermochemical Properties and Bond Dissociation Enthalpies of 3- to 5-Member Ring Cyclic Ether Hydroperoxides, Alcohols, and Peroxy Radicals: Cyclic Ether Radical + 3O2 Reaction Thermochemistry

17.04.2014 | Itsaso Auzmendi-Murua; Joseph W. Bozzelli, Journal of Physical Chemistry A, 2014

The formation of cyclic ethers is a major product in the oxidation of hydrocarbons, and the oxidation of biomass derived alcohols. Cyclic ethers are formed in the initial reactions of alkyl radicals with dioxygen in combustion and precombustion processes that occur at moderate temperatures. They ...

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