3,593 research outputs found
Current induced light emission and light induced current in molecular tunneling junctions
The interaction of metal-molecule-metal junctions with light is considered
within a simple generic model. We show, for the first time, that light induced
current in unbiased junctions can take place when the bridging molecule is
characterized by a strong charge-transfer transition. The same model shows
current induced light emission under potential bias that exceeds the molecular
excitation energy. Results based on realistic estimates of molecular-lead
coupling and molecule-radiation field interaction suggest that both effects
should be observable.Comment: 5 pages, 3 figures, RevTeX
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Descriptors for terpene esters from chromatographic and partition measurements: Estimation of human odor detection thresholds
We have used gas chromatographic retention data together with other data to obtain Abraham descriptors for 30 terpene esters. These include the air-water partition coefficient, as log Kw, for which no experimental values are available for any terpene ester. The other descriptors are the ester dipolarity, S, the hydrogen bond basicity, B, (the ester hydrogen bond acidity is zero for the esters studied), and L the logarithm of the air-hexadecane partition coefficient. Both S and B are larger than those for simple aliphatic esters, as expected from the terpene ester structures that include ring systems and ethylenic double bonds. These descriptors can then be used to obtain a large number of physicochemical and environmental properties of terpene esters. We have analyzed experimental results on human odor detection thresholds and have constructed another equation for the calculation of these thresholds, to go with a previous equation that we have reported. Then the descriptors for terpene esters can be used to estimate the important odor detection thresholds
Optical properties of current carrying molecular wires
We consider several fundamental optical phenomena involving single molecules
in biased metal-molecule-metal junctions. The molecule is represented by its
highest occupied and lowest unoccupied molecular orbitals, and the analysis
involves the simultaneous consideration of three coupled fluxes: the electronic
current through the molecule, energy flow between the molecule and
electron-hole excitations in the leads and the incident and/or emitted photon
flux. Using a unified theoretical approach based on the non-equilibrium Green
function method we derive expressions for the absorption lineshape (not an
observable but a ueful reference for considering yields of other optical
processes) and for the current induced molecular emission in such junctions. We
also consider conditions under which resonance radiation can induce electronic
current in an unbiased junction. We find that current driven molecular emission
and resonant light induced electronic currents in single molecule junctions can
be of observable magnitude under appropriate realizable conditions. In
particular, light induced current should be observed in junctions involving
molecular bridges that are characterized by strong charge transfer optical
transitions. For observing current induced molecular emission we find that in
addition to the familiar need to control the damping of molecular excitations
into the metal substrate the phenomenon is also sensitive to the way in which
the potential bias si distributed on the junction.Comment: 56 pages, 8 figures; submitted to JC
The Poisson Bracket for Poisson Forms in Multisymplectic Field Theory
We present a general definition of the Poisson bracket between differential
forms on the extended multiphase space appearing in the geometric formulation
of first order classical field theories and, more generally, on exact
multisymplectic manifolds. It is well defined for a certain class of
differential forms that we propose to call Poisson forms and turns the space of
Poisson forms into a Lie superalgebra.Comment: 40 pages LaTe
Descriptors for Pentane-2,4-dione and Its Derivatives
We have used equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives. These descriptors can then be used to estimate further partition coefficients into a wide variety of solvents. The descriptors also yield information about the properties of pentane-2,4-dione and its derivatives. Pentane-2,4-dione and its alkyl derivatives are quite polar, with substantial hydrogen bond basicity but with no hydrogen bond acidity. In contrast 1,1,1-trifluoropentane-2,4-dione and hexafluoropentan-2,4-dione have significant hydrogen bond acidities
Is there an intramolecular hydrogen bond in 2-halophenols? A theoretical and spectroscopic investigation
The Abraham solute hydrogen bond acidity parameter A can be derived both from physical methods, A(Gen) and NMR experiments, A(NMR) and results for a large number of hydroxylic solutes show that the two methods agreed very well. However for halophenols the values of A(NMR) were not consistent with the A(Gen) values. The values of A(NMR) suggest that there is no intra-molecular hydrogen bonding in any of the 2-halophenols. In contrast the values of A(Gen) indicate that there is no intra-molecular hydrogen bonding in 2-fluorophenol, but weak intra-molecular hydrogen bonding in 2-chloro, 2-bromo, and 2-iodo-phenol. In view of this uncertainty in the presence or absence of intra-molecular H-bonds in the 2-halophenols, a detailed investigation of the methods used in the literature is presented together with a novel NMR method to determine the ratio of cis and trans forms in these compounds. The experimental data is complemented by a detailed theoretical analysis of the structures and bonding in these molecules to assess the presence or absence of an intra-molecular H-bond. We conclude that there is weak hydrogen bonding in 2-chloro, 2-bromo and 2-iodophenol but very little in 2-fluorophenol.The Abraham solute hydrogen bond acidity parameter Acan be derived both from physical methods,A(Gen) and NMR experiments,A(NMR) and results for a large number of hydroxylic solutes show that the two methods agreed very well. However for halophenols the va17251512515
Selection of Ionic Liquid Solvents for Chemical Separations Based on the Abraham Model
Book chapter on the selection of ionic liquid solvents for chemical separations based on the Abraham model
Prediction of Partition Coefficients and Permeability of Drug Molecules in Biological Systems with Abraham Model Solute Descriptors Derived from Measured Solubilities and Water-to-Organic Solvent Partition Coefficients
Book chapter on the prediction of partition coefficients and permeability of drug molecules in biological systems with Abraham model solute descriptors derived from measured solubilities and water-to-organic solvent partition coefficients
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