کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1233012 1495277 2012 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Calculated infrared spectra of nerve agents and simulants
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Calculated infrared spectra of nerve agents and simulants
چکیده انگلیسی

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.

Figure optionsDownload as PowerPoint slideHighlights
► IR spectra of nerve agents are dominated by peaks due to POC and PO vibrations.
► V agents have IR lines from PS stretching not found in G agents and simulants.
► IR spectroscopy can identify family (G or V) but not individual agents.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 91, June 2012, Pages 256–260
نویسندگان
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