(a)Structures and Calculations of New Fluoro-ponytailed Pyridines and Their Trans Palladium Halide Complexes (b)Calculations of Fluoro-containing Compounds and Research of Carbon-deuterium Stretching.
碩士 === 國立臺北科技大學 === 有機高分子研究所 === 105 === B. Calculations of Fluoro-containing Compounds and Research of Carbon-deuterium Stretching. Since the structure obtained by X-ray diffraction has a bigger deviation on the bond length, the optimized structure of the compound is calculated by the method of den...
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2017
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| Online Access: | http://ndltd.ncl.edu.tw/handle/bdwzq3 |
| Summary: | 碩士 === 國立臺北科技大學 === 有機高分子研究所 === 105 === B. Calculations of Fluoro-containing Compounds and Research of Carbon-deuterium Stretching.
Since the structure obtained by X-ray diffraction has a bigger deviation on the bond length, the optimized structure of the compound is calculated by the method of density functional theory (DFT) using the theoretical calculation method. With the vibration spectrum, and with the IR spectrum of the experimental data, assigned each signal represents the vibration mode. We also tried to replace some of the hydrogen atom the fluorine-containing pyridine with a deuterium atom to help us assign the vibrational mode by considering the displacement of the signals.
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