29 April 2016 The terahertz spectroscopic investigation and vibration analysis of triadimefon
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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.
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Qiang Wang, Qiang Wang, Xiaohong Gu, Xiaohong Gu, Lanyu Li, 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); doi: 10.1117/12.2230724; https://doi.org/10.1117/12.2230724
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