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  Global Journal of Analytical Chemistry 2012, 3: 13
  Research Article Free Article
Vibrational spectroscopic and computational study of 2,4-dichlorophenoxyacetic acid
  Y. Shyma Marya, P. J. Jojoa, Y. Sheena Marya, Hema Tresa Varghesea, C. Yohannan Panickerb,c,*  
a Department of Physics, Fatima Mata National College, Kollam, Kerala, India
b Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India
c Research Centre, Department of Physics, Mar Ivanios College Nalanchira, Trivandrum, Kerala, India

  The infrared, Raman and Surface Enhanced Raman Scattering (SERS) spectra of 2,4-dichlorophenoxyacetic acid were analyzed. The vibrational wavenumbers were computed by the Hartree-Fock and density functional theory methods using the standard 6-31G* basis. Most of the phenyl ring modes are found to be broader in the SERS spectrum and the shifts observed for the stretching modes of the phenyl ring suggest the interaction of the p-electrons with the metal surface. The presence of CH2 and C-O modes in the SERS spectrum reveal the closeness of the carboxylic moiety with the metal surface. The molecular plane assumes a tilted orientation with respect to the metal surface. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported. The geometrical parameters of the title compound are in agreement with that of similar reported structures.
  IR; Raman; SERS; DFT; Phenoxyacetic acid  

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