Journal
CHEMICAL PHYSICS
Volume 392, Issue 1, Pages 114-121Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2011.10.033
Keywords
2,5-Dichloro-3,6-dihydroxy-p-benzoquinone; Chloranilic acid; 4,40-Di-t-butyl-2,20-bipyridyl; Molecular complex; Crystal structure; Infrared; Dielectric response; Phase transition; Hydrogen bond; Stacking; DFT calculation
Funding
- Polish Ministry of Science and Higher Education [N N204 2497 34]
- ZIBJ DUBNA [04-4-1069-2009/2010.04.29, 868/W-ZIBJ DUBNA/2010/0]
- Wroclaw Center for Networking and Supercomputing [2006/5]
- Interdisciplinary Center for Mathematical and Computational Modeling, Warsaw University [G30-15]
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In crystalline state 2,5-dichloro-3,6-dihydroxy-p-benzoquinone (chloranilic acid, CLA) forms with 4,4'-dit- butyl-2,20-bipyridyl (dtBBP) the hydrogen bonded chains along the b-axis. From one side of the CLA molecule the proton transfer takes place and the hydrogen bond length is very short (2.615 angstrom). A continuous infrared absorption is observed for dtBBP.CLA in the wavenumber range between 3100 and 800 cm(-1) also indicating the strong hydrogen bonds. The DSC measurements show a weak, close to continuous, phase transition at 414 K. The complex dielectric permittivity for a single crystal sample was measured in the temperature range 100-440 K and at frequencies between 200 Hz and 2 MHz. The dielectric response is a combination of semiconducting properties and a relaxation process most probably connected with the proton dynamics in the hydrogen bonds. The mechanism of the structural phase transition is discussed. (C) 2011 Elsevier B. V. All rights reserved.
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