The high sensitivity and comprehensive measurement of chemical agents - Theoretical prediction of spectroscopic properties by quantum chemical calculation -

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K01227
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Social systems engineering/Safety system
• Research Institution: Kyushu University
• Principal Investigator: IMASAKA Tomoko 九州大学, 芸術工学研究院, 講師 (90193721)
• Co-Investigator(Renkei-kenkyūsha): Imasaka Totaro 九州大学, 未来化学創造センター, 特命教授 (90193721)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 危機管理 / 化学兵器剤検知

Outline of Final Research Achievements

Organic compounds such as sarin, soman, and VX, were reported as the most dangerous nerve agents in the Chemical Weapons Convention (CWC) which came into effect in 1997. Development of a method for detection and identification of these compounds in a short time period is urgently required for homeland security. In this research, the spectral properties of the nerve agents and their metabolites were evaluated by quantum chemical calculation, and the results were used for sensitive and comprehensive analysis of the metabolites in a human urine sample based on femtosecond ionization mass spectrometry. As the result, the metabolites provided the molecular ions dominantly, which was useful for trace analysis of these compounds. In addition, 51 pesticides, some of which have similar chemical structures to the nerve agents and can be used as intermediate chemicals for synthesizing the nerve agents, were also investigated theoretically and experimentally.

Free Research Field

理論化学