Metastable and collision induced Coulomb explosion of doubly charged ammonia cluster ions

Rexer, Eric F.; DeLeon, Robert L.; Garvey, James F.

doi:10.1063/1.474839

Cited by 5 publications

(4 citation statements)

References 27 publications

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“…(2) Evidence for the enhanced stability of the cluster ion {ROH} 9 {H 2 O}H + suggests a stable structure. We believe that this work illustrates the utility of employing tandem mass spectrometry with molecular beams to study geometric effects within cluster ions. − …”

Section: A Introductionmentioning

confidence: 80%

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Migration of a Proton as a Function of Solvation within {ROH}_n{H₂O}H⁺ Cluster Ions: Experiment and Theory

et al. 2000

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Metastable and collision-induced decompositions of mass-selected {ROH} n {H 2 O}H + cluster ions (where R ≡ CH 3 -, CH 3 CH 2 -, CH 3 CH 2 CH 2 -, and (CH 3 ) 2 CH -) were observed to exhibit distinct size-dependent behavior. We observe that loss of a water molecule is dominant for n e 8, whereas loss of multiple ROH molecules is the favored decomposition channel for n g 9, resulting in the eventual formation of a stable {ROH} 9 -{H 2 O}H + cluster ion. We believe this is evidence for two distinct cluster geometries which explicitly depend on the number of ROH molecules present. That is, below a certain critical size the proton resides on the molecule with the highest proton affinity, the ROH. However, above that critical cluster size the proton will now preferentially reside on the water molecule, if there are sufficient alcohols to completely and symmetrically solvate the central H 3 O + . The structural implications of these results will be discussed in light of new theoretical calculations which have been performed on this system.

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Section: A Introductionmentioning

confidence: 80%

“…We believe that this work illustrates the utility of employing tandem mass spectrometry with molecular beams to study geometric effects within cluster ions. [33][34][35]…”

Section: A Introductionmentioning

confidence: 99%

Migration of a Proton as a Function of Solvation within {ROH}_n{H₂O}H⁺ Cluster Ions: Experiment and Theory

et al. 2000

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“…The molecular beam apparatus used for these experiments has previously been described in detail. , It consists of a Campargue-type source pumped by a high throughput roots blower package . The neutral cluster beam was generated by bubbling 5.0% NO in argon (Matheson) through a reservoir containing one of the six selected alcohols (JT Baker, Aldrich).…”

Section: Methodsmentioning

confidence: 99%

Chemical Reactivity of [(NO)_n(ROH)_m]⁺ Cluster Ions

2000

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Mixed clusters of nitric oxide and various alcohols (ethanol, n-propanol, 2-propanol, n-butanol, 2-butanol, and tert-butyl alcohol) were generated via a continuous molecular beam expansion and analyzed using an electron impact tandem triple quadrupole mass spectrometer. The unique chemistry of the [(NO) n (ROH) m ]+ cluster ions was investigated employing collision induced dissociation (CID). Formation of product cluster ions containing alkyl nitrites [(NO) n (RONO)]+ and the subsequent loss of neutral HNO (when n = 1) are the most prominent features of this chemistry.

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“…In this present study, we report the results of our tandem mass spectrometric investigation of p -difluorobenzene/methanol cluster ions. Initially, we generate large neutral heteroclusters with the use of a Campargue-type continuous molecular beam source. − A major advantage of the Campargue-type source is that it forms very large neutral clusters (1000+ molecules). The intense neutral cluster beam is skimmed and collimated two times before undergoing electron impact ionization.…”

Section: Introductionmentioning

confidence: 99%

Reactions within p-Difluorobenzene/Methanol Heterocluster Ions: A Detailed Experimental and Theoretical Investigation

et al. 2009

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The reactivity of p-difluorobenzene/methanol cluster ions has been investigated by using triple quadrupole mass spectrometry and DFT calculations. The present study was performed in light of a recent investigation of p-difluorobenzene/methanol (P = F-C(6)H(4)-F and M = CH(3)OH) heterocluster ions where the solvent-catalyzed formation of p-fluoroanisole (A = CH(3)O-C(6)H(4)-F) was observed in P(M)(2)(+) clusters and not in PM(+) clusters. The results of our mass selected cluster ion study and theoretical calculations confirm that a single extra molecule of methanol can lower the reaction activation energy barrier in agreement with previous work for smaller clusters (PM(+) and P(M)(2)(+)). However, we also observe that P(M)(3)(+) and P(M)(4)(+) clusters undergo evaporative loss of neutral methanol to establish the P(M)(2)(+) cluster before reacting. P(M)(n>4)(+) clusters are capable of reacting through multiple pathways, in some cases generating a 1,4-dimethoxybenzene (B = CH(3)O-C(6)H(4)-OCH(3)) product via two separate substitution reactions within the same cluster ion. DFT calculations were employed to model the structures of the parent cluster ions, and transition state calculations were used to evaluate the activation energy for the p-fluoroanisole-forming substitution reaction. The calculations suggest that the reaction proceeds through a transition state containing a six-member hydrogen-bonded ring involving a reacting methanol and a second methanol that significantly lowers the activation energy.

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Metastable and collision induced Coulomb explosion of doubly charged ammonia cluster ions

Cited by 5 publications

References 27 publications

Migration of a Proton as a Function of Solvation within {ROH}_n{H₂O}H⁺ Cluster Ions: Experiment and Theory

Migration of a Proton as a Function of Solvation within {ROH}_n{H₂O}H⁺ Cluster Ions: Experiment and Theory

Chemical Reactivity of [(NO)_n(ROH)_m]⁺ Cluster Ions

Reactions within p-Difluorobenzene/Methanol Heterocluster Ions: A Detailed Experimental and Theoretical Investigation

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Metastable and collision induced Coulomb explosion of doubly charged ammonia cluster ions

Cited by 5 publications

References 27 publications

Migration of a Proton as a Function of Solvation within {ROH}n{H2O}H+ Cluster Ions: Experiment and Theory

Migration of a Proton as a Function of Solvation within {ROH}n{H2O}H+ Cluster Ions: Experiment and Theory

Chemical Reactivity of [(NO)n(ROH)m]+ Cluster Ions

Reactions within p-Difluorobenzene/Methanol Heterocluster Ions: A Detailed Experimental and Theoretical Investigation

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Migration of a Proton as a Function of Solvation within {ROH}_n{H₂O}H⁺ Cluster Ions: Experiment and Theory

Migration of a Proton as a Function of Solvation within {ROH}_n{H₂O}H⁺ Cluster Ions: Experiment and Theory

Chemical Reactivity of [(NO)_n(ROH)_m]⁺ Cluster Ions