Evidence of Low-Temperature Phase Transition in Tetracene–Tetracyanoquinodimethane Complex
| Autor: | Boris B. Averkiev, Christian Kloc, Tatiana V. Timofeeva, Evgheni V. Jucov, Victor N. Khrustalev, Laurie E. McNeil, Rohan Isaac |
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| Rok vydání: | 2018 |
| Předmět: |
Phase transition
Materials science 02 engineering and technology General Chemistry Triclinic crystal system 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Tetracyanoquinodimethane Cocrystal 0104 chemical sciences Bond length chemistry.chemical_compound Crystallography Tetracene chemistry Molecule General Materials Science 0210 nano-technology Monoclinic crystal system |
| Zdroj: | Crystal Growth & Design. 18:4095-4102 |
| ISSN: | 1528-7505 1528-7483 |
| Popis: | Multitemperature X-ray diffraction and vibrational spectroscopic studies of tetracene–tetracyanoquinodimethane (TCNQ) charge transfer cocrystals have revealed the existence of a reversible phase transition in the temperature interval 150–200 K. It was shown that a new monoclinic polymorph of the cocrystal exists above that temperature range, with a structure that is very similar to the one previously described in the literature as being triclinic. The crystal structures of the two polymorphs were also calculated with periodic density functional theory quantum chemical calculations, and their geometries were compared to the experimental ones. The degree of charge transfer in both polymorphs was characterized using alteration in the bond lengths of the TCNQ molecule and frequency shifts obtained from vibrational spectroscopy data. |
| Databáze: | OpenAIRE |
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