The terahertz spectroscopic investigation and vibration analysis of triadimefon

Qiang Wang; Xiaohong Gu; Lanyu Li

doi:10.1117/12.2230724

29 April 2016 The terahertz spectroscopic investigation and vibration analysis of triadimefon

Qiang Wang, Xiaohong Gu, Lanyu Li

Proceedings Volume 9856, Terahertz Physics, Devices, and Systems X: Advanced Applications in Industry and Defense; 98560Z (2016) https://doi.org/10.1117/12.2230724
Event: SPIE Commercial + Scientific Sensing and Imaging, 2016, Baltimore, MD, United States

Abstract

The terahertz spectra of triadimefon has been investigated using time-domain THz spectroscopy (THz-TDS) in the range of 0.4~2.0 THz. Calculations of the vibrational modes and intensities are carried out using solid-state density functional theory (DFT) with periodic boundary condition employing the B3LYP and PW91 density functions. Good agreement between the calculated and experimentally measured spectra has been achieved where isolated-molecule calculations fail to reproduce the observed spectral characters. These simulations reveal that the solid-state DFT calculations provide high quality structural and spectral reproductions. All the experimental THz absorption peaks are assigned utilizing the PW91 and BLYP method.

Citation Download Citation

Qiang Wang, Xiaohong Gu, and Lanyu Li "The terahertz spectroscopic investigation and vibration analysis of triadimefon", Proc. SPIE 9856, Terahertz Physics, Devices, and Systems X: Advanced Applications in Industry and Defense, 98560Z (29 April 2016); https://doi.org/10.1117/12.2230724

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