| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1235071 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013 | 14 Pages |
Abstract
⺠2,3,4,5-Tetrachlorophenol are studied by HF and B3LYP and B3PW91 for C1 and C2 conformers. ⺠Total energy calculations of 2,3,4,5-tetrachlorophenol are tried for the possible conformers. ⺠All results are compared with experimental FT-IR and FT-Raman spectra. ⺠The thermodynamic parameters were obtained for the range of temperature 100-1000 K. ⺠The chemical parameters were calculated from the HOMO and LUMO values.
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Authors
V. Balachandran, S. Rajeswari, S. Lalitha,