Neighborhood matters: Steric effects on methyl internal rotation and chlorine nuclear quadrupole coupling in 2-fluoro-4-chlorotoluene - Archive ouverte HAL Access content directly
Journal Articles Journal of Molecular Structure Year : 2021

Neighborhood matters: Steric effects on methyl internal rotation and chlorine nuclear quadrupole coupling in 2-fluoro-4-chlorotoluene

K Rajappan Nair
  • Function : Correspondent author
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Sven Herbers
  • Function : Author
Jens-Uwe Grabow
  • Function : Author

Abstract

The rotational spectrum of 2-fluoro-4-chlorotoluene was studied in the frequency range 4 to 24 GHz by Fourier transform microwave spectroscopy. Fine torsional splittings into doublets were found for all rotational transitions due to methyl internal rotation hindered with a barrier of about 230 cm−1. In combination with the quadrupole coupling hyperfine splittings on the same order of magnitude originating from the chlorine nucleus, rich spectral features were observed. Rotational and quadrupole coupling constants for the 35Cl and 37Cl isotopologues studied in natural abundance were precisely determined. Results from the experiment were supported by quantum chemical calculations at several levels of theory for the rotational constants and by Bailey's semi-experimental method for the quadrupole coupling constants. The χcc quadrupole coupling tensor element and the barrier to methyl internal rotation were compared with those of other halogen-substituted toluene derivatives.
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hal-03592003 , version 1 (01-03-2022)

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K Rajappan Nair, Sven Herbers, Jens-Uwe Grabow, Ha Vinh Lam Nguyen. Neighborhood matters: Steric effects on methyl internal rotation and chlorine nuclear quadrupole coupling in 2-fluoro-4-chlorotoluene. Journal of Molecular Structure, 2021, 1246, pp.131096. ⟨10.1016/j.molstruc.2021.131096⟩. ⟨hal-03592003⟩
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