Nitrous oxide in gas-phase ion-molecule chemistry:  a versatile reagent for the determination of carbanion structure

Kass, Steven R.; Filley, Jonathan; Doren, Jane M. Van; DePuy, Charles H.

doi:10.1021/ja00271a011

Cited by 56 publications

(36 citation statements)

References 1 publication

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“…[34][35][36][37][38] Note that the precursor complex presents nearly unchanged geometries as compared with the isolated reactants. NPA shows few charges transfer into the C-Cl (CCl 4 ) σ * antibond from the CHBr…”

Section: /Cbr2mentioning

confidence: 99%

CCl₄Activation Mechanisms by Gas-Phase CHBr^•^–and CBr₂^•^–: A Comparative Study

Junxi¹,

Wang²,

Hasi³

et al. 2013

Bulletin of the Korean Chemical Society

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The mechanisms concerning C-Cl activation of CCl4 by CHBr•-and CBr2•-have been comparatively investigated in theory. Optimized geometries and frequencies of all stationary points on PES are obtained at the BhandHLYP/aug-cc-pVTZ level of theory, and then the energy profiles are refined at the QCISD(T) method with the aug-cc-pVTZ basis by using the BhandHLYP/aug-cc-pVTZ optimized geometries. Our calculated findings suggest that in the title reactions the major mechanisms consist of both Cl-abstraction and SN2 substitution reactions. Also, a succeeding pathway described by electron transfer was revealed before the initial Cl-abstraction products separate. Those are consistent with relevant experimental results.

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Section: /Cbr2mentioning

confidence: 99%

CCl₄Activation Mechanisms by Gas-Phase CHBr^•^–and CBr₂^•^–: A Comparative Study

Junxi¹,

Wang²,

Hasi³

et al. 2013

Bulletin of the Korean Chemical Society

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“…In past studies from our laboratory, we have found that this series of neutral reagents can provide insight into the structure of an anion as well as form interesting product ions from diverse chemistry [59][60][61][62][63][64][65][66][67]. Additionally, the reactivity of methylene anion, CH 2…”

Section: Introductionmentioning

confidence: 97%

Gas-phase reactions of halogenated radical carbene anions with sulfur and oxygen containing species

Villano

Eyet

Lineberger

et al. 2009

International Journal of Mass Spectrometry

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“…The detailed mechanistic studies were performed emphatically on N 2 O with the dissimilar carbanions in 1986. 18 In general, primary carbanions react with N 2 O to produce diazo anions as the major products; secondary carbanions dehydrogenate, and tertiary carbanions afford adducts, oxygen atom transfer, and cleavage products. [19][20][21] Based on the facts mentioned above, Depuy 18 has postulated the reactive mechanism of furan anion with N 2 O as shown in Scheme 1.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on Reaction of Furan Anion with N₂O in Gas Phase

2009

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The mechanism for the ion-molecule reaction of furan anion with nitrous oxide has been explored theoretically using the QCISD and MP2 levels of theory with the same 6-31＋＋G(d,p) basis set. As a result, our theoretical investigations strongly suggest that the main pathways, whose energies of all stationary points lie below that of the original reactants (furan anion＋N 2 O), can be expressed as pathways 1 and 2 of the Channel 1, which are two reciprocally competitive pathways. The primary products were C 4 H 3 NO -＋NO, synchronously, a trace amount of 4 3 2 C H O -＋N 2 should also be monitored in the experiment. Theoretical calculated results are consistent with the experimental observation. Furthermore, the minor pathways were also explained in a nutshell. All the reactive pathways, regardless of the main or minor ones, are strongly exothermic processes.

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Nitrous oxide in gas-phase ion-molecule chemistry: a versatile reagent for the determination of carbanion structure

Cited by 56 publications

References 1 publication

CCl₄Activation Mechanisms by Gas-Phase CHBr^•^–and CBr₂^•^–: A Comparative Study

CCl₄Activation Mechanisms by Gas-Phase CHBr^•^–and CBr₂^•^–: A Comparative Study

Gas-phase reactions of halogenated radical carbene anions with sulfur and oxygen containing species

Theoretical Study on Reaction of Furan Anion with N₂O in Gas Phase

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Nitrous oxide in gas-phase ion-molecule chemistry: a versatile reagent for the determination of carbanion structure

Cited by 56 publications

References 1 publication

CCl4Activation Mechanisms by Gas-Phase CHBr•–and CBr2•–: A Comparative Study

CCl4Activation Mechanisms by Gas-Phase CHBr•–and CBr2•–: A Comparative Study

Gas-phase reactions of halogenated radical carbene anions with sulfur and oxygen containing species

Theoretical Study on Reaction of Furan Anion with N2O in Gas Phase

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CCl₄Activation Mechanisms by Gas-Phase CHBr^•^–and CBr₂^•^–: A Comparative Study

CCl₄Activation Mechanisms by Gas-Phase CHBr^•^–and CBr₂^•^–: A Comparative Study

Theoretical Study on Reaction of Furan Anion with N₂O in Gas Phase