Electron Spectroscopy and Computational Studies of Dimethyl Methylphosphonate.

Journal Article (Journal Article)

Dimethyl methylphosphonate (DMMP) is one of the most widely used molecules to simulate chemical warfare agents in adsorption experiments. However, the details of the electronic structure of the isolated molecule have not yet been reported. We have directly probed the occupied valence and core levels using gas phase photoelectron spectroscopy and the unoccupied states using near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. Density functional theory (DFT) calculations were used to study the electronic structure, assign the spectral features, and visualize the molecular orbitals. Comparison with parent molecules shows that valence and core-level binding energies of DMMP follow trends of functional group substitution on the P center. The photoelectron and NEXAFS spectra of the isolated molecule will serve as a reference in studies of DMMP adsorbed on surfaces.

Full Text

Duke Authors

Cited Authors

  • Head, AR; Tsyshevsky, R; Trotochaud, L; Eichhorn, B; Kuklja, MM; Bluhm, H

Published Date

  • March 22, 2016

Published In

Volume / Issue

  • 120 / 12

Start / End Page

  • 1985 - 1991

PubMed ID

  • 26977778

Pubmed Central ID

  • 26977778

Electronic International Standard Serial Number (EISSN)

  • 1520-5215

International Standard Serial Number (ISSN)

  • 1089-5639

Digital Object Identifier (DOI)

  • 10.1021/acs.jpca.6b01098

Language

  • eng