The terahertz spectroscopic investigation and vibration analysis of triadimefon

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.