Citation: LI Lan-Yu, WANG Qiang, MA Ye-Hao. Terahertz Spectroscopic Theory Simulation Analysis of Chlorothalonil Crystal Structure[J]. Chinese Journal of Analytical Chemistry, ;2012, 40(12): 1913-1918. doi: 10.3724/SP.J.1096.2012.20495 shu

Terahertz Spectroscopic Theory Simulation Analysis of Chlorothalonil Crystal Structure

1.
Deptartment of Quality & Safety Engineering, China Jiliang University, Hangzhou 310018, China

Corresponding author: WANG Qiang,
Received Date: 9 May 2012
Available Online: 15 July 2012
Fund Project: 本文系国家公益性质检行业科研专项(No.200910181) (No.200910181)国家自然科学基金(No.60902095)资助 (No.60902095)

The terahertz (THz) spectra of chlorothalonil have been investigated from experimental spectrum and theoretical simulation in range of 0.4-3.0 THz. Based on terahertz time-domain spectroscopy (THz-TDS), the absorption and refraction spectra of chlorothalonil were obtained. To analyze the experimental spectrum, making up for the deficiency of isolated-molecule analysis, the structural changes and vibrational absorption spectrum of chlorothalonil were calculated in solid-state form, then analyze the source of absorption peaks. The results clearly demonstrate that the solid-state theory simulation is in good agreement with experiment where isolated-molecule simulation is not able to reproduce the spectral features, and the solid-state theory simulation complete the assignment of eleven absorption peaks. The observed spectral features of chlorothalonil molecule mainly originate from intra-molecular interactions of Cl—C—C, N—C—C and crystal packing vibrations in crystalline unit cell.
- Chlorothalonil,
- Isolated-molecule simulation,
- Solid-state simulation,
- Observed spectral features,
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沈阳化工大学材料科学与工程学院沈阳 110142