Characterization of peroxide-based explosives using Raman spectroscopy: Isotopic analysis and DFT calculations of triacetone triperoxide (TATP)

被引：2

作者：

Brauer, Carolyn S.

Barber, Jeffrey

Weatherall, James C.

Smith, Barry T.

Tomlinson-Phillips, Jill

Wooten, Alfred

机构：

来源：

SENSORS, AND COMMAND, CONTROL, COMMUNICATIONS, AND INTELLIGENCE (C3I) TECHNOLOGIES FOR HOMELAND SECURITY AND HOMELAND DEFENSE X | 2011年 / 8019卷

关键词：

Peroxide based explosives; TATP; deuterated TATP; Raman; CYCLIC ORGANIC PEROXIDES; VIBRATIONAL FREQUENCIES; IR;

D O I：

10.1117/12.888867

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The Raman spectra of triacetone triperoxide (TATP) and its fully deuterated isotopologue (d(18)-TATP) have been measured. Density functional theory calculations were performed using the EDF2/6-311++G** and B3LYP/6-311++G** methods/basis set to predict the Raman spectra of both the parent and deuterated isotopologues. The predicted isotopic shifts were used to identify frequency shifts in the experimental results and tentative assignments have been made for 10 fundamental vibrational modes of d(18)-TATP.

引用

页数：6

共 9 条

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