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Hachuła B, Polasz A, Książek M, et al. Spectroscopic and thermal studies on 2- and 4-phenyl-1H-imidazoles. Spectrochim Acta A Mol Biomol Spectrosc. 2017;183:378-386doi: 10.1016/j.saa.2017.04.062.
Hachuła, B., Polasz, A., Książek, M., Kusz, J., Starczewska, O., & Pisarski, W. (2017). Spectroscopic and thermal studies on 2- and 4-phenyl-1H-imidazoles. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 183378-386. https://doi.org/10.1016/j.saa.2017.04.062
Hachuła, Barbara, et al. "Spectroscopic and thermal studies on 2- and 4-phenyl-1H-imidazoles." Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol. 183 (2017): 378-386. doi: https://doi.org/10.1016/j.saa.2017.04.062
Hachuła B, Polasz A, Książek M, Kusz J, Starczewska O, Pisarski W. Spectroscopic and thermal studies on 2- and 4-phenyl-1H-imidazoles. Spectrochim Acta A Mol Biomol Spectrosc. 2017 Aug 05;183:378-386. doi: 10.1016/j.saa.2017.04.062. Epub 2017 Apr 24. PMID: 28460318.
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Spectrochim Acta A Mol Biomol Spectrosc. 2017 Aug 05;183:378-386. doi: 10.1016/j.saa.2017.04.062. Epub 2017 Apr 24.

Spectroscopic and thermal studies on 2- and 4-phenyl-1H-imidazoles.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Barbara Hachuła, Anna Polasz, Maria Książek, Joachim Kusz, Oliwia Starczewska, Wojciech Pisarski

Affiliations

  1. Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland. Electronic address: [email protected].
  2. Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland.
  3. Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland.
  4. Institute of Materials Science, University of Silesia, 75 Pu?ku Piechoty 1a, 41-500 Chorzów, Poland.

PMID: 28460318 DOI: 10.1016/j.saa.2017.04.062

Abstract

The polarized IR spectra of isotopically neat and isotopically substituted monocrystalline samples of 2-phenyl-1H-imidazole (2PI) and 4-phenyl-1H-imidazole (4PI) were recorded at two temperatures of 293 K and 77 K. The room-temperature ATR-FTIR and Raman spectra of 2PI and two polymorphic forms of 4PI were also recorded. Theoretical analysis of the vibrational spectra of selected imidazole derivatives reflected similar characteristics of their hydrogen-bond networks and allowed us to obtain the information about the mechanism of the H/D isotopic "self-organization" phenomenon. The distribution of protons and deuterons in the lattices of the isotopically diluted crystalline samples of 2PI and 4PI was found to be non-random. In the crystals of the hydrogen- and deuterium-bonded imidazole derivatives the strongest vibrational exciton interactions favored the intrachain ("tail-to-head")-type exciton coupling widespread at 77 K via the π-electrons. At room temperature a weak interchain ("through-space")-type exciton coupling was also partially responsible for the IR spectra generation. Differential scanning calorimetry (DSC) measurements showed that the two polymorphic forms of 4PI exhibit an extensive supercooling of crystallization process and cold crystallization on reheating. Additionally, both polymorphic modifications of 4PI are monotropically related. 2PI exhibits only the crystallization and melting processes.

Copyright © 2017 Elsevier B.V. All rights reserved.

Keywords: H/D exchange; Hydrogen bond; Polarized IR spectra; Polymorphism; Supercooling

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