Calculated infrared spectra of nerve agents and simulants

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• 作者：Adam J. Mott ; ^{Adam.Mott@asu.edu} ; Peter Rez
• 关键词：Infrared spectroscopy ; Molecular vibrations ; Ab initio calculations ; Organophosphorus nerve agents
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 出版时间：June, 2012
• 年：2012
• 卷：91
• 期：Complete
• 页码：256-260
• 全文大小：447 K

文摘

Since organophosphorus nerve agents are among the most toxic known chemical warfare agents, it is desirable to have a way to distinguish between one and another. Infrared spectroscopy is a common tool for identifying molecules. Given the difficulty in handling these chemicals, calculated IR spectra can be useful. Calculated IR spectra are presented for G agents, V agents, and simulants. Quantum chemistry calculations were performed using the Gaussian 03 package at the B3LYP/6-31+G(d,p) level of theory. The most prominent IR lines are due to vibrations of POC and PO groups within the molecules. It should be possible to distinguish between the G-series and V-series agents using IR spectroscopy, but unique identification of individual chemical agents is unlikely.