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Photoabsorption and photofragmentation of isolated cationic silver cluster–tryptophan hybrid systems
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10.1063/1.2772630
/content/aip/journal/jcp/127/13/10.1063/1.2772630
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/13/10.1063/1.2772630
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Figures

Image of FIG. 1.
FIG. 1.

(Color online) (a) Schematic representation of the charge solvated (CS) and zwitterionic (ZW) types of structures illustrated on the example of . (b) Binding energies for to tryptophan obtained for the most stable CS and ZW structures. For energies and structures of other isomers, see supplement material.

Image of FIG. 2.
FIG. 2.

(Color online) Calculated absorption spectra for the lowest energy and ZW structures of and for free cluster. The labels the charge solvated type of structure in which silver subunit is bound to system and to oxygen atom. The broadening of the lines is simulated by a Lorentzian function with a width of (blue curves).

Image of FIG. 3.
FIG. 3.

(Color online) Calculated absorption spectra for two types of structures, CS and ZW, for and for free clusters . The broadening of the lines is simulated by a Lorentzian function with a width of (blue curves). In the case of CS structures, we label different subclasses according to their bonding to different atoms of the side chain and/or to the system in the following way: In type of structures silver cluster is bound to the N and O atoms of the side chain, and to the system; in the structure the is bound to system and to N atom. The measured fragmentation cross section for in red illustrates good agreement with calculated spectrum for structure.

Image of FIG. 4.
FIG. 4.

(Color online) (a) Measured CID spectrum of and UV photodissociation at . (b) Branching ratio for the different fragmentation channels of as function of the wavelength. (c) Snapshots of the MD “on the fly” in the electronic ground state from selected trajectory at high temperature simulating the fragmentation process. (d) Snapshots of MD in the electronic excited state located at from a selected trajectory at .

Image of FIG. 5.
FIG. 5.

(Color online) Analysis of leading excitations involved in the intense transition of (ZW) located at .

Image of FIG. 6.
FIG. 6.

(Color online) (Top) Analysis of leading excitations involved in the intense transition of (ZW) located at . (Bottom) Electron density difference between the ground and excited electronic states at . Blue region corresponds to the accumulation and gray region to the depletion of the electron density.

Image of FIG. 7.
FIG. 7.

(Color online) Analysis of leading excitations involved in the intense transition of located at .

Image of FIG. 8.
FIG. 8.

(Color online) Calculated absorption spectra for the lowest energy ZW and structures of and for free cluster. The structure lies higher in energy than the lowest energy ZW structure. The red curve represents the experimental photofragmentation yield for and for free .

Image of FIG. 9.
FIG. 9.

(Color online) The charge density difference between the ground and excited states of (ZW) located at .

Image of FIG. 10.
FIG. 10.

(Color online) (a) Measured CID spectrum of and UV photodissociation at . (b) Branching ratio for the different fragmentation channels of as function of the wavelength. [(c) and (d)] Snapshots of the MD “on the fly” in the electronic ground state from selected trajectories at high temperature illustrating the minor fragmentation channel leading to loss of tryptophan unit (c) and the dominant one leading to the loss of and (d).

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/content/aip/journal/jcp/127/13/10.1063/1.2772630
2007-10-02
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Photoabsorption and photofragmentation of isolated cationic silver cluster–tryptophan hybrid systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/13/10.1063/1.2772630
10.1063/1.2772630
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