Microwave spectrum, structure, and dipole moment of 2-fluorophenylacetylene
- Authors
- Ka, Soohyun; Jang, Heesu; Peebles, Sean A.; Peebles, Rebecca A.; Oh, Jung Jin
- Issue Date
- Jul-2023
- Publisher
- Elsevier B.V.
- Keywords
- 2-fluorophenylacetylene; Dipole moment; Isotopic substitution; Rotational spectroscopy; Stark effect; Structure determination
- Citation
- Journal of Molecular Structure, v.1284
- Journal Title
- Journal of Molecular Structure
- Volume
- 1284
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/151695
- DOI
- 10.1016/j.molstruc.2023.135377
- ISSN
- 0022-2860
1872-8014
- Abstract
- 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
- Files in This Item
-
Go to Link
- Appears in
Collections - 이과대학 > 화학과 > 1. Journal Articles
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.