Document Type

Article

Original Publication Date

2020

Journal/Book/Conference Title

The Journal of Physical Chemistry A

Volume

124

Issue

37

First Page

7427

Last Page

7438

DOI of Original Publication

10.1021/acs.jpca.0c06545

Comments

This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry A, copyright © 2020 American Chemical Society after peer review. To access the final edited and published work see https://doi.org/10.1021/acs.jpca.0c06545

Date of Submission

May 2022

Abstract

Dissociation pathways of singly- and multiply charged gas-phase nitromethane cations were investigated with strong-field laser photoionization mass spectrometry and density functional theory computations. There are multiple isomers of the singly charged nitromethane radical cation, several of which can be accessed by rearrangement of the parent CH3–NO2 structure with low energy barriers. While direct cleavage of the C–N bond from the parent nitromethane cation produces NO2+ and CH3+, rearrangement prior to dissociation accounts for fragmentation products including NO+, CH2OH+, and CH2NO+. Extensive Coulomb explosion in fragment ions observed at high laser intensity indicates that rapid dissociation of multiply charged nitromethane cations produces additional species such as CH2+, H+, and NO22+.  On the basis of analysis of Coulomb explosion in the mass spectral signals and pathway calculations, sufficiently intense laser fields can remove four or more electrons from nitromethane.

Rights

2020 American Chemical Society

Is Part Of

VCU Chemistry Publications

Included in

Chemistry Commons

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