Molecular systems with nearly-free internal rotation and nuclear quadrupole coupling: Meta-chlorotoluene

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • K. P.Rajappan Nair
  • Sven Herbers
  • Alberto Lesarri
  • Jens Uwe Grabow

Organisationseinheiten

Externe Organisationen

  • Universidad de Valladolid
  • Manipal Academy of Higher Education (MAHE)
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Details

OriginalspracheEnglisch
Seiten (von - bis)1-7
Seitenumfang7
FachzeitschriftJournal of molecular spectroscopy
Jahrgang361
Frühes Online-Datum8 Mai 2019
PublikationsstatusVeröffentlicht - Juli 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.

ASJC Scopus Sachgebiete

Zitieren

Molecular systems with nearly-free internal rotation and nuclear quadrupole coupling: Meta-chlorotoluene. / Nair, K. P.Rajappan; Herbers, Sven; Lesarri, Alberto et al.
in: Journal of molecular spectroscopy, Jahrgang 361, 07.2019, S. 1-7.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Nair KPR, Herbers S, Lesarri A, Grabow JU. Molecular systems with nearly-free internal rotation and nuclear quadrupole coupling: Meta-chlorotoluene. Journal of molecular spectroscopy. 2019 Jul;361:1-7. Epub 2019 Mai 8. doi: 10.1016/j.jms.2019.05.003, 10.1016/j.jms.2020.111302
Nair, K. P.Rajappan ; Herbers, Sven ; Lesarri, Alberto et al. / Molecular systems with nearly-free internal rotation and nuclear quadrupole coupling : Meta-chlorotoluene. in: Journal of molecular spectroscopy. 2019 ; Jahrgang 361. S. 1-7.
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title = "Molecular systems with nearly-free internal rotation and nuclear quadrupole coupling: Meta-chlorotoluene",
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",
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note = "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 Le{\'o}n project VA056G18 for funds.",
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Download

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.

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KW - Large amplitude motion

KW - m-chlorotoluene

KW - Microwave spectroscopy

KW - Quadrupole coupling

KW - Rotational spectroscopy

KW - Supersonic jet

KW - Tunneling barrier

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