Single crystal growth and polarization absorption spectroscopy of theophylline anhydrous for terahertz vibrational mode assignment
| Autor: | Makoto Otsuka, Ohki Kambara, Jun-ichi Nishizawa, Tetsuo Sasaki, Tomoaki Sakamoto |
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| Rok vydání: | 2016 |
| Předmět: |
Absorption spectroscopy
Terahertz radiation Chemistry Analytical chemistry 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Polarization (waves) 01 natural sciences 0104 chemical sciences Terahertz spectroscopy and technology Crystal Periodic boundary conditions Density functional theory 0210 nano-technology Spectroscopy |
| Zdroj: | Vibrational Spectroscopy. 85:91-96 |
| ISSN: | 0924-2031 |
| DOI: | 10.1016/j.vibspec.2016.04.003 |
| Popis: | In an attempt to provide a procedure for mode assignment in the terahertz (THz) frequency range, we fabricated an apparatus for single crystal growth via a temperature difference method to provide organic crystals that are sufficiently thin for wide-range THz transmission spectroscopy. Single-crystal theophylline anhydrous (TPAH) was successfully fabricated. THz polarization spectroscopy measurements were performed on TPAH crystal samples at 70 K. Assignment of the absorption peaks was carried out by comparing measurement results with those from density functional theory (DFT) calculations under periodic boundary conditions. |
| Databáze: | OpenAIRE |
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