Analysis of ethyl and methyl centralite vibrational spectra for mapping organic gunshot residues

Detection of ethyl and methyl centralites in gunshot residues is important in forensic science due to their limited contamination from environmental sources compared to other organic residues. However, the vibrational frequencies of centralites are little explored and their frequency assignments are...

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Bibliographic Details
Published in:Analyst (London) 2014-09, Vol.139 (17), p.4270-4278
Main Authors: Zeng, Jianbo, Qi, Ji, Bai, Fuquan, Yu, Jorn Chi Chung, Shih, Wei-Chuan
Format: Article
Language:English
Subjects:
Contamination
Density functional theory
Forensic science
Frequency assignment
Residues
Simulation
Vibration
Vibrational spectra
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Summary:Detection of ethyl and methyl centralites in gunshot residues is important in forensic science due to their limited contamination from environmental sources compared to other organic residues. However, the vibrational frequencies of centralites are little explored and their frequency assignments are incomplete. Herein, we investigated vibrational frequencies of centralites based on Density functional theory (DFT) to understand their vibrations. The simulated frequencies exhibit excellent agreement with the experimental data, and the detailed assignments are comprehensively elaborated. We also demonstrate that centralite particles could be detected through Raman imaging based on their fingerprints. This work is very important for the further vibrational studies in detecting and tracing centralites in gunshot residues.
ISSN:0003-2654
1364-5528
DOI:10.1039/c4an00657g