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Normal coordinate and infrared band intensities of trichloronitromethane and trichloroacetate ions |
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| Institution: | 1. School of Electrical Engineering, Yanshan University, Qinhuangdao 066004, PR China;2. School of Instrumentation Science and Engineering, Harbin Institute of Technology, Harbin 150080, PR China;3. School of Tianjin University, State Key Laboratory of Engines, Tianjin 300072, PR China;1. Department of Chemistry, The University of Akron, Akron, OH 44325, United States;2. Department of Chemistry, Youngstown State University, Youngstown, OH 44555, United States;3. Pacific Northwest National Laboratory, Richland, WA 99352, United States;1. Department of Chemistry, The University of Akron, OH 44325, USA;2. Canadian Light Source Inc., University of Saskatchewan, 44 Innovation Blvd, Saskatoon, SK S7N 2V3, Canada |
| Abstract: | Laser Raman and IR spectra in the region 50–3000 cm?1 for trichloronitromethane and trichloroacetate ions were recorded. All observed vibrational bands have been assigned to normal modes. Normal coordinate analyses of these molecules have been carried out in the valence force-field approximation. A set of force constants was obtained leading to good agreement between observed and calculated frequencies. The relative displacements of the atoms resulting from normal coordinate calculations were used to compute the IR band intensity of each mode by the CNDO/2-MO procedure. The intensity calculations confirmed the assignments and supported the calculated force constants. |
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