dorsal/arxiv
View SchemaTheory and Application of Dissociative Electron Capture in Molecular Identification
| Authors | C. D. Havey, Mark Eberhart, T. Jones, Kent J. Voorhees, James A. Laramee, Robert B. Cody, Dennis P. Clougherty |
|---|---|
| Categories | |
| ArXiv ID | physics/0603156 |
| URL | https://arxiv.org/abs/physics/0603156 |
| DOI | 10.1021/jp056166+ |
| Journal | J. Phys. Chem. A 110, 4413 (2006) |
Abstract
The coupling of an electron monochromator (EM) to a mass spectrometer (MS) has created a new analytical technique, EM-MS, for the investigation of electrophilic compounds. This method provides a powerful tool for molecular identification of compounds contained in complex matrices, such as environmental samples. EM-MS expands the application and selectivity of traditional MS through the inclusion of a new dimension in the space of molecular characteristics--the electron resonance energy spectrum. However, before this tool can realize its full potential, it will be necessary to create a library of resonance energy scans from standards of the molecules for which EM-MS offers a practical means of detection. Here, an approach supplementing direct measurement with chemical inference and quantum scattering theory is presented to demonstrate the feasibility of directly calculating resonance energy spectra. This approach makes use of the symmetry of the transition-matrix element of the captured electron to discriminate between the spectra of isomers. As a way of validating this approach, the resonance values for twenty-five nitrated aromatic compounds were measured along with their relative abundance. Subsequently, the spectra for the isomers of nitrotoluene were shown to be consistent with the symmetry-based model. The initial success of this treatment suggests that it might be possible to predict negative ion resonances and thus create a library of EM-MS standards.
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"abstract": "The coupling of an electron monochromator (EM) to a mass spectrometer (MS)\nhas created a new analytical technique, EM-MS, for the investigation of\nelectrophilic compounds. This method provides a powerful tool for molecular\nidentification of compounds contained in complex matrices, such as\nenvironmental samples. EM-MS expands the application and selectivity of\ntraditional MS through the inclusion of a new dimension in the space of\nmolecular characteristics--the electron resonance energy spectrum. However,\nbefore this tool can realize its full potential, it will be necessary to create\na library of resonance energy scans from standards of the molecules for which\nEM-MS offers a practical means of detection. Here, an approach supplementing\ndirect measurement with chemical inference and quantum scattering theory is\npresented to demonstrate the feasibility of directly calculating resonance\nenergy spectra. This approach makes use of the symmetry of the\ntransition-matrix element of the captured electron to discriminate between the\nspectra of isomers. As a way of validating this approach, the resonance values\nfor twenty-five nitrated aromatic compounds were measured along with their\nrelative abundance. Subsequently, the spectra for the isomers of nitrotoluene\nwere shown to be consistent with the symmetry-based model. The initial success\nof this treatment suggests that it might be possible to predict negative ion\nresonances and thus create a library of EM-MS standards.",
"arxiv_id": "physics/0603156",
"authors": [
"C. D. Havey",
"Mark Eberhart",
"T. Jones",
"Kent J. Voorhees",
"James A. Laramee",
"Robert B. Cody",
"Dennis P. Clougherty"
],
"categories": [
"physics.chem-ph",
"cond-mat.mtrl-sci",
"physics.ins-det"
],
"doi": "10.1021/jp056166+",
"journal_ref": "J. Phys. Chem. A 110, 4413 (2006)",
"title": "Theory and Application of Dissociative Electron Capture in Molecular Identification",
"url": "https://arxiv.org/abs/physics/0603156"
},
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