A new low temperature solid modification in 1-isothiocyanato-4-(trans 4-propylcyclohexyl)benzene (3CHBT) probed by Raman spectroscopy and quantum chemical calculations

Vikram, K and Singh, Ranjan K and Gupta, Satyendra Nath (2018) A new low temperature solid modification in 1-isothiocyanato-4-(trans 4-propylcyclohexyl)benzene (3CHBT) probed by Raman spectroscopy and quantum chemical calculations. In: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 190 . pp. 188-196.

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Abstract

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 similar to 2085 cm(-1) and similar to 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 similar to 2085 cm(-1) and similar to 2120 cm(-1) bands were corresponded as parallel and anti-parallel dimers of 3CHBT, which are identified as dimer I (D-1) and dimer II (D-2), respectively. The structures of both the dimers have been optimized by quantum chemical calculations employing density functional theoretic (DFF) methods.

Item Type:	Journal Article
Publication:	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Publisher:	Elsevier B.V.
Additional Information:	The copyright of this article belongs to Publisher Elsevier B.V.
Keywords:	3CHBT; Anharmonic; Dimer I (D1); Dimer II (D2); Liquid crystal; Raman signature; Solid modification
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	26 Dec 2017 06:06
Last Modified:	26 Jul 2022 09:01
URI:	https://eprints.iisc.ac.in/id/eprint/58407

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