Thursday, 12 April 2012

Terahertz absorption spectra of benzene-1,2-diol, benzene-1,3-diol and benzene-1,4-diol



Volumes 525–526, 16 February 2012, Pages 140–143


  • Zhuan-Ping Zheng, 
  • Wen-Hui Fan, 
  • Hui Yan


Abstract

The terahertz spectra (8–128 cm−1) of three structural isomers have been measured using terahertz time-domain spectroscopy at room temperature. Substantial differences among these THz spectra have been found and implied that THz-TDS is an excellent tool to identify isomers. Numerical calculation based on solid-state density functional theory has been carried out and assigned the observed THz features theoretically. Good agreement between the calculated and experimentally measured spectra for benzene-1,2-diol and benzene-1,3-diol has been achieved. According to the calculated results, it is found that the measured THz spectra of these two isomers mainly originate from intermolecular vibrations.
Full-size image (30K)
Molecular arrangement and crystal packing of benzene-1,2-diol, benzene-1,3-diol and benzene-1,4-diol. The left-hand panel is a view along the crystalline b axis, the mid- and the right-hand ones are the views along the crystallinec axis. The green and dashed lines show the hydrogen bonds between molecules in the unit cell. 


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