Vibrational (i.r. and Raman) spectra and conformational studies of 1-formyl-3-thiosemicarbazide |
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| Institution: | 1. Key Laboratory of Petroleum Resource Research, Gansu province/Key Laboratory of Petroleum Resource Research, Institute of Geology and Geophysics, Chinese Academy of Sciences, Lanzhou 730000, China;2. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China;3. State Key Laboratory of Lake Science and Environment, Nanjing Institute of Geography and Limnology, Chinese Academy of Sciences, Nanjing 210008, China;1. Chemical Engineering Department, Universitat Politècnica de Catalunya, EPSEVG, Av. Víctor Balaguer 1, 08800 Vilanova i la Geltrú, Spain;2. Chemical Engineering Department, Universitat Politècnica de Catalunya, ESTEIB, Av. Diagonal 647, 08028 Barcelona, Spain;1. Graduate School of Environment and Information Sciences, Yokohama National University, 79-2 Tokiwadai, Hodogaya-ku, Yokohama 240-8501, Japan;2. Department of Materials Science, Wakayama National College of Technology, 77 Noshima, Nada-cho, Gobo, Wakayama 644-0023, Japan |
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| Abstract: | The i.r. and Raman spectra (30–4000 cm−1) of 1-formyl-3-thiosemicarbazide (FTSC) and deuterated ftsc-d4, have been studied. Most of the vibration modes reveal pairs of bands and show strong temperature dependence. A band group {ν(NNH2)} at ∼ 1100 cm−1 exhibits well resolved doublet (1095 and 1112 cm−1) structure below 100 k. The intensity in the 11 12 cm−1 band decreases regularly (band disappears at 150 K) with the rise in temperature. Two new bands at 955 and 1070 cm−1 appear while measured above 400 K. The system eventually exists in several conformers in simultaneous equilibria. Moreover, a few bands {e.g. ν(CO), ν(CS) and ν(CH)} that show strong intensifies in i.r. exhibit weak (or zero) intensifies in the Raman and vice-versa. The features (characteristic of u and g vibration species) could be explained by a C2h pseudo symmetry space group proposed for the system. Both the FTSC and FTSC-d4 represent strong molecular associations. This favours the maximum abundance in the dimer stabilized conformers. |
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