Analysis of terahertz absorptions of structural isomers of tyrosine using a molecular orbital simulation and mid-infrared absorptions

Differences in the terahertz spectral features and the assignment of terahertz absorptions and hydrogen bond networking of tyrosines were examined. The inter- and intra-molecular absorptions in a terahertz region were calculated by the structural optimization simulation “Gaussian 03” at B3LYP/6-31G (d) level using the mid-IR absorptions.