Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (11): 1993-1999.doi: 10.3866/PKU.WHXB201409011


Density Functional Theory Calculations of the Influence of Weak Hydrogen Bonding Interactions on the Raman Spectra of Thiourea in Aqueous Solution

SU Ya-Qiong, WU De-Yin, TIAN Zhong-Qun   

  1. State Key Laboratory for Physical Chemistry of Solid Surfaces, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiaman 361005, Fujian Province, P. R. China
  • Received:2014-05-14 Revised:2014-09-01 Published:2014-10-30
  • Contact: WU De-Yin
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21373172, 21321062).


Raman spectroscopy combined with density functional theory (DFT) calculations provides information at the molecular level to understand weak intermolecular interactions relevant to molecular structures. In this work, the influence of the fundamental properties of thiourea on the Raman spectra of thioureawater complexes was investigated using DFT calculations. The results showed that hydrogen bond interactions can change the order of the frontier orbitals and directly influence the Raman spectra of thiourea. In addition, the keto-enol tautomerization of thiourea cannot occur in neutral aqueous solution because of the large positive Gibbs free energy change.

Key words: Thiourea, Raman spectroscopy, Density functional theory, Tautomerization, Intermolecular hydrogen bond


  • O641