Electron Spectroscopy and Computational Studies of Dimethyl Methylphosphonate

Journal Article · Tue Mar 15 00:00:00 UTC 2016 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.6b01098 · OSTI ID:1465401

Head, Ashley R. ^[1]; Tsyshevsky, Roman ^[2]; Trotochaud, Lena ^[1]; Eichhorn, Bryan ^[3]; Kuklja, Maija M. ^[2]; Bluhm, Hendrik ^[1]

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1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
2. Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering
3. 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 Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: National Science Foundation (NSF); USDOD; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
• Grant/Contract Number: AC02-05CH11231
• OSTI ID: 1465401
• Journal Information: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 12 Vol. 120; ISSN 1089-5639
• Publisher: American Chemical SocietyCopyright Statement
• Country of Publication: United States
• Language: English

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