Electron Spectroscopy and Computational Studies of Dimethyl Methylphosphonate
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
- Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering
- Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
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. Here, 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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOD; National Science Foundation (NSF)
- Grant/Contract Number:
- AC02-05CH11231; HDTRA11510005; DMR-130077
- OSTI ID:
- 1465401
- Journal Information:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 120, Issue 12; Related Information: © 2016 American Chemical Society.; ISSN 1089-5639
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
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