1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Characterizing the intrinsic stability of gas-phase clusters of transition metal complex dianions with alkali metal counterions: Counterion perturbation of multiply charged anions
Rent:
Rent this article for
USD
10.1063/1.2432118
/content/aip/journal/jcp/126/6/10.1063/1.2432118
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/6/10.1063/1.2432118

Figures

Image of FIG. 1.
FIG. 1.

Negative ion ESI-MS of the potassium salt of obtained by tuning on (i.e., optimizing the instrumental ion optics to maximize the 447 signal).

Image of FIG. 2.
FIG. 2.

(a) CID mass spectrum of at 6.5% collision energy showing fragmentation into , (b) CID mass spectrum of at 10.5% collision energy showing fragmentation into , and (c) percent fragmentation curves for decay of and with loss of and KCl, respectively, to produce .

Image of FIG. 3.
FIG. 3.

Percent fragmentation curves for decay of (a) (, Re, Pt) with loss of KCl to produce , (b) with loss of Cl and production of , and (c) ( and Ir) with loss of KBr and production of . (Typical experimental errors of were obtained from repeat runs.)

Image of FIG. 4.
FIG. 4.

Percent fragmentation curves for decay of (a) ( and ) with loss of MCl to produce and (b) ( and ) with loss of MCl to produce .

Image of FIG. 5.
FIG. 5.

Percent fragmentation curves for decay of (a) with loss of MCN to produce and (b) with loss of to produce . Note that for , the curves are the same within the experimental error .

Image of FIG. 6.
FIG. 6.

The global and local minimum structures of the and dianions and the and contact ion pairs obtained at the B3LYP/LANL2DZ level. Isomer and atom labels correlate to structures in Table II.

Image of FIG. 7.
FIG. 7.

Molecular orbitals (B3LYP/LANL2DZ) of the dianion, the ion pair, and the cation. Selected molecular orbitals are illustrated on the diagram.

Image of FIG. 8.
FIG. 8.

Calculated ground state potential energy surfaces (B3LYP/LANL2DZ) as a function of the fragmentation reaction coordinate for (a) and , (b) and , and (c) and . The energy axis is scaled in each case so that corresponds to the global minimum of each complex. The global minimum, exit-channel complex, and corresponding transition state of the ion-pair complexes are also illustrated, along with the energetic parameters , , and .

Tables

Generic image for table
Table I.

ESI-MS and resonance excitation results for the (, , ) (, Os, Re, Ir, Pd) (, Br, CN) complexes [Data for (, Os, Re, Ir) (, Br) are available in Ref. 14].

Generic image for table
Table II.

Selected energies (in eV), bond lengths (in Å), and bond angles (in deg.) for the global minimum structures (B3LYP/LANL2DZ) of the and dianions and isomers of the and contact ion pairs.

Generic image for table
Table III.

Selected energies (in eV), bond lengths (in Å), and bond angles (in deg.) for the global minimum structures (B3LYP/LANL2DZ) of the , , , and (, , , ) contact ion pairs.

Loading

Article metrics loading...

/content/aip/journal/jcp/126/6/10.1063/1.2432118
2007-02-12
2014-04-18
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Characterizing the intrinsic stability of gas-phase clusters of transition metal complex dianions with alkali metal counterions: Counterion perturbation of multiply charged anions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/6/10.1063/1.2432118
10.1063/1.2432118
SEARCH_EXPAND_ITEM