RT info:eu-repo/semantics/article
T1 Internal rotation and chlorine nuclear quadrupole coupling in 2-chloro-4-fluorotoluene explored by microwave spectroscopy and quantum chemistry
A1 Nair, K. Preetha Rajappan
A1 Herbers, Sven
A1 Bailey, William C.
A1 Obenchain, Daniel A.
A1 Lesarri Gómez, Alberto Eugenio
A1 Grabow, Jens-Uwe
A1 Nguyen, Ha Vinh Lam
K1 Jet spectroscopy
K1 Espectroscopía láser en jet
K1 Microwave spectrum
K1 Espectro de microondas
K1 Quantum chemistry
K1 Química cuántica
AB 2-Chloro-4-fluorotoluene was investigated using a combination of molecular jet Fourier transform microwave spectroscopy in the frequency range from 5 to 21 GHz and quantum chemistry. The molecule experiences an internal rotation of the methyl group, which causes fine splittings of all rotational transitions into doublets with separation on the order of a few tens of kHz. In addition, hyperfine effects originating from the chlorine nuclear quadrupole moment coupling its nuclear spin to the end-over-end rotation of the molecule are observed. The torsional barrier was derived using both the rho and the combined-axis-method, giving a value of 462.5(41) cm−1. Accurate rotational constants and quadrupole coupling constants were determined for the 35Cl and 37Cl isotopologues and compared with Bailey’s semi-experimental quantum chemical predictions. The gas phase molecular structure was deduced from the experimental rotational constants supplemented with those calculated by quantum chemistry at various levels of theory. The values of the methyl torsional barrier and chlorine nuclear quadrupole coupling constants were compared with the theoretical predictions and with those of other chlorotoluene derivatives.
PB Elsevier
SN 1386-1425
YR 2021
FD 2021
LK https://uvadoc.uva.es/handle/10324/47820
UL https://uvadoc.uva.es/handle/10324/47820
LA eng
NO Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, vol. 247. 7 p.
NO Producción Científica
DS UVaDOC
RD 20-abr-2024