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초록
The rotational spectra of the parent and eight 13C isotopomers of 2-fluorophenylacetylene were measured using chirped-pulsed Fourier-transform microwave spectroscopy in the frequency range 6–18 GHz. The rotational constants for the parent isotopomer were determined to be A0 = 2949.41825(17) MHz, B0 = 1495.78081(13) MHz, and C0 = 992.23008(9) MHz. The total dipole moment was determined to be 1.720(2) Debye from Stark measurements. The molecular geometry parameters were obtained experimentally using Kraitchman substitution and semi-experimental equilibrium structure. These structural parameters and dipole moments were compared with the data calculated at the B3LYP/6-311+G(2d,p) level and analyzed using the natural bond orbital method. © 2023
키워드
2-fluorophenylacetylene; Dipole moment; Isotopic substitution; Rotational spectroscopy; Stark effect; Structure determination; EQUILIBRIUM STRUCTURE; ELECTRON-DIFFRACTION; ROTATIONAL SPECTRUM; MOLECULAR-STRUCTURE; FLUOROBENZENE; SPECTROSCOPY; CONSTANTS
- 제목
- Microwave spectrum, structure, and dipole moment of 2-fluorophenylacetylene
- 저자
- Ka, Soohyun; Jang, Heesu; Peebles, Sean A.; Peebles, Rebecca A.; Oh, Jung Jin
- 발행일
- 2023-07
- 유형
- Article
- 권
- 1284