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Growth of polyaromatic molecules via ion-molecule reactions: An experimental and theoretical mechanistic study
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10.1063/1.3505553
/content/aip/journal/jcp/133/18/10.1063/1.3505553
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/18/10.1063/1.3505553

Figures

Image of FIG. 1.
FIG. 1.

MS spectrum of ionic products from the reaction of mass-selected ions with recorded in the GIB-MS setup at a collision energy in the center of mass frame and with (black) and (red) of benzene in the reaction cell. The signal intensity of the parent ion (100%) is off-scale.

Image of FIG. 2.
FIG. 2.

MS spectrum of ionic products from the reaction of mass-selected ions with recorded in the APCI-TQ-MS setup at a collision energy in the center of mass frame and with of benzene in the reaction cell. The signal intensity of the parent ion (100%) is off-scale.

Image of FIG. 3.
FIG. 3.

Density dependences of: (a) and (b) products upon reaction of with at a collision energy of in the center of mass frame. Dashed lines are linear fits of the data.

Image of FIG. 4.
FIG. 4.

Cross sections as a function of the collision energy for the reaction of with leading to the following products: (a) with ; (b) , , , and . Red points corresponds to the absolute values of the cross sections for channels (2) and (5), directly obtained from analysis of data shown in Fig. 3. Lines in (a) are guide for the eye indicating a dependence (green) and (blue).

Image of FIG. 5.
FIG. 5.

MS/MS spectrum of the 205 ion generated by infusion of phenylnaphthalene in the APCI source, using as CAD gas at a pressure and a nominal collision energy of 28 eV in the LAB.

Image of Scheme 1.
Scheme 1.

Structures and energies of the most relevant stationary points on the reactive potential energy surface leading from plus benzene to (structure 10) plus . Hydrogen atoms are explicitly indicated when they are involved in shifts or gradual formation. Energies are in and are relative to the (singlet)+ channel.

Image of Scheme 2.
Scheme 2.

The alternative pathway leading to methyl loss from (structure 9) with formation of in an isomeric structure with respect to 10 (described in Scheme 1). Hydrogen atoms are explicitly indicated when they are involved in shifts or gradual formation. Carbon atoms involved in bond breaking/bond forming steps are highlighted with red and green dots. Energies are in and are relative to the (singlet)+ channel.

Image of Scheme 3.
Scheme 3.

Structures and energies of the hydrogen migrations along the rings of the adduct. Shifting hydrogens are explicitly indicated. Energies are in and are relative to the (singlet)+ channel.

Image of Scheme 4.
Scheme 4.

The alternative pathway leading to methyl loss from the naphthylium moiety. Hydrogen atoms are explicitly indicated when they are involved in shifts or gradual formation. Energies are in and are relative to the (singlet)+ channel.

Image of FIG. 6.
FIG. 6.

MS spectrum of ionic products from the reaction of mass-selected ions with recorded in the APCI-TQ-MS setup at a collision energy in the CM frame (3.6 eV in the LAB) and with of benzene- in the reaction cell. Vertical bars represents the calculated intensities corresponding to a complete randomization of position of H and D atoms in the ion formed according to reaction (5).

Image of FIG. 7.
FIG. 7.

Experimental intensities of products from the reaction of with are compared with calculations assuming a complete randomization of the H and D atoms in the complex prior to dissociation leading mainly to loss.

Tables

Generic image for table
Table I.

Branching ratios for formation of the various product channels observed upon reaction of with benzene- at the following conditions: (a) GIB-MS, benzene pressure , (b) GIB-MS, benzene pressure , (c) APCI-MS, benzene pressure . Errors on the branching ratios are about 10%.

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/content/aip/journal/jcp/133/18/10.1063/1.3505553
2010-11-12
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Growth of polyaromatic molecules via ion-molecule reactions: An experimental and theoretical mechanistic study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/18/10.1063/1.3505553
10.1063/1.3505553
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