Add time:07/20/2019         Source:sciencedirect.com

Raman spectra of 1-isothiocyanato-4-(trans 4-propylcyclohexyl)benzene (3CHBT) were studied in the region, 1450–2300 cm− 1 at twenty two different temperatures in the range, 83–293 K in cooling and heating cycles. All bands in this region were critically evaluated in term of linewidth, peak position and relative intensity. Raman bands at ~ 2085 cm− 1 and ~ 2120 cm− 1 shows clear evidence of a solid modification through anomaly in temperature dependence peak positions and linewidths variation in the temperature range 173–203 K. A detailed analysis of the variation of the linewidth and peak position of the two component bands leads to the conclusion that the molecular/dimer arrangement in crystalline packing changed between 173 K and 203 K. This solid modification was also analyzed at the molecular level. The ~ 2085 cm− 1 and ~ 2120 cm− 1 bands were corresponded as parallel and anti-parallel dimers of 3CHBT, which are identified as dimer I (D1) and dimer II (D2), respectively. The structures of both the dimers have been optimized by quantum chemical calculations employing density functional theoretic (DFT) methods.

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