Details
| Original language | English |
|---|---|
| Pages (from-to) | 1-7 |
| Number of pages | 7 |
| Journal | Journal of molecular spectroscopy |
| Volume | 361 |
| Early online date | 8 May 2019 |
| Publication status | Published - Jul 2019 |
Abstract
Nearly-free internal rotation produces huge (>1 GHz)tunneling splittings in the rotational spectrum of meta-chlorotoluene. Additionally, the simultaneous presence of two chlorine (35Cl and 37Cl)isotopologues results in dense spectra with complicated hyperfine patterns, hampering the spectral analysis by conventional spectroscopic techniques. Sub-Doppler molecular-beam Fourier transform microwave rotational spectroscopy has been used to study the internal rotation and nuclear quadrupole coupling terms in meta-chlorotoluene. Notably, with the halogen substituent in meta position of the methyl internal rotor, the periodic torsional potential contains six-fold V6 terms that are larger than the three-fold V3 terms. Molecular parameters for the two isotopologues of meta-chlorotoluene are reported and compared with DFT (B3LYP)and ab initio (MP2)calculations.
Keywords
- Internal rotation, Large amplitude motion, m-chlorotoluene, Microwave spectroscopy, Quadrupole coupling, Rotational spectroscopy, Supersonic jet, Tunneling barrier
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of molecular spectroscopy, Vol. 361, 07.2019, p. 1-7.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Molecular systems with nearly-free internal rotation and nuclear quadrupole coupling
T2 - Meta-chlorotoluene
AU - Nair, K. P.Rajappan
AU - Herbers, Sven
AU - Lesarri, Alberto
AU - Grabow, Jens Uwe
N1 - Funding Information: The authors would like to thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft (DFG)for funding. AL thanks the Spanish MINECO-FEDER project CTQ2015-68148-C2-2P, MICINN-FEDER project PGC2018-098561-B-C22 and Junta de Castilla y León project VA056G18 for funds.
PY - 2019/7
Y1 - 2019/7
N2 - Nearly-free internal rotation produces huge (>1 GHz)tunneling splittings in the rotational spectrum of meta-chlorotoluene. Additionally, the simultaneous presence of two chlorine (35Cl and 37Cl)isotopologues results in dense spectra with complicated hyperfine patterns, hampering the spectral analysis by conventional spectroscopic techniques. Sub-Doppler molecular-beam Fourier transform microwave rotational spectroscopy has been used to study the internal rotation and nuclear quadrupole coupling terms in meta-chlorotoluene. Notably, with the halogen substituent in meta position of the methyl internal rotor, the periodic torsional potential contains six-fold V6 terms that are larger than the three-fold V3 terms. Molecular parameters for the two isotopologues of meta-chlorotoluene are reported and compared with DFT (B3LYP)and ab initio (MP2)calculations.
AB - Nearly-free internal rotation produces huge (>1 GHz)tunneling splittings in the rotational spectrum of meta-chlorotoluene. Additionally, the simultaneous presence of two chlorine (35Cl and 37Cl)isotopologues results in dense spectra with complicated hyperfine patterns, hampering the spectral analysis by conventional spectroscopic techniques. Sub-Doppler molecular-beam Fourier transform microwave rotational spectroscopy has been used to study the internal rotation and nuclear quadrupole coupling terms in meta-chlorotoluene. Notably, with the halogen substituent in meta position of the methyl internal rotor, the periodic torsional potential contains six-fold V6 terms that are larger than the three-fold V3 terms. Molecular parameters for the two isotopologues of meta-chlorotoluene are reported and compared with DFT (B3LYP)and ab initio (MP2)calculations.
KW - Internal rotation
KW - Large amplitude motion
KW - m-chlorotoluene
KW - Microwave spectroscopy
KW - Quadrupole coupling
KW - Rotational spectroscopy
KW - Supersonic jet
KW - Tunneling barrier
UR - http://www.scopus.com/inward/record.url?scp=85065532389&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2019.05.003
DO - 10.1016/j.jms.2019.05.003
M3 - Article
AN - SCOPUS:85065532389
VL - 361
SP - 1
EP - 7
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
ER -