Monday, 23 January 2012

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

Zhuanping Zheng, Wenhui Fan , Hui Yan


State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 710119, China

Received 18 August 2011; Accepted 23 December 2011. Available online 29 December 2011.

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.

Graphical abstract

1) The THz spectra of benzene-1,2-diol, benzene-1,3-diol and benzene-1,4-diol in the 8-128 cm-1 range.


Highlights

► Terahertz spectra (8-128 cm-1) of benzene-1,2-diol, benzene-1,3-diol, benzene-1,4-diol. ► Three isomers are clearly distinguished. ► Solid state density functional theory to compute. ► The good spectral reproduction of benzene-1,2-diol and benzene-1,3-diol has been achieved.
Keywords: Terahertz time-domain spectroscopy; Density functional theory; Benzene-1,2-diol; Benzene-1,3-diol; Benzene-1,4-diol

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