Microwave spectrum, structure and dipole moment of 4-fluorophenylacetylene (4FPA)
| Autor: | Heesu Jang, Asela S. Dikkumbura, Jung Jin Oh, Sean A. Peebles, Soohyun Ka, Rebecca A. Peebles |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Spectrometer Organic Chemistry Analytical chemistry Ab initio chemistry.chemical_element 010402 general chemistry 7. Clean energy 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry Dipole symbols.namesake Stark effect chemistry Distortion 0103 physical sciences Moment (physics) symbols Fluorine Atomic physics Spectroscopy Microwave |
| Zdroj: | Journal of Molecular Structure. 1133:320-328 |
| ISSN: | 0022-2860 |
| Popis: | Using a chirped-pulse Fourier-transform microwave (CP-FTMW) spectrometer, a 6–18 GHz spectrum of 4-fluorophenylacetylene (4FPA) was measured and only a-type R-branch transitions were observed up to J = 9. Rotational constants and quartic centrifugal distortion constants for the normal isotopic species were determined based on Watson-S reduction: A = 5652.812(22) MHz, B = 966.92885(11) MHz, C = 825.67680(11) MHz, DJ = 0.01377(60) kHz, and DJK = 0.2468(61) kHz, with other three distortion constants fixed as DK = 0.6629 kHz, d1 = 2.386 Hz, and d2 = 0.989 Hz from ab initio results. For six kinds of carbon-13 isotopic species, 10–15 transitions were detected by a resonant cavity FTMW spectrometer in natural abundance, and rotational constants of each species were also determined by fitting transition frequencies. Gaseous molecular structures of 4FPA were derived via the least-squares fitting (r0) and substitution (rs) methods, and ab initio optimization (re). They were compared to the structures of benzene derivatives having fluorine and the acetylenic group as substituents. In addition, dipole moment component of 4FPA was also determined to be μa = μtotal = 0.8935(9) D from Stark effect measurements. |
| Databáze: | OpenAIRE |
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