The rotational spectra of 3-fluoro-benzyl alcohol and of its OD isotopologue have been measured by free jet absorption millimeter wave spectroscopy. The spectrum is consistent with a gauche conformation of the oxygen atom, characterized by a OC-C1C2 dihedral angle of approximately 50°, and with the hydroxyl group zusammen with respect to the F atom. c-type transitions are split into two evenly spaced component lines by  1.64 MHz, showing that the CH2OH group undergoes a tunnelling motion which connects two equivalent minima above and below the aromatic ring. The barrier to inversion has been calculated to be 155 cm-1
S.Tang, Z.Xia, A.Maris, W.Caminati (2010). Tunnelling splittings in the rotational spectrum of 3-fluoro-benzylalcohol. CHEMICAL PHYSICS LETTERS, 498, 52-55 [10.1016/j.cplett.2010.08.066].
Tunnelling splittings in the rotational spectrum of 3-fluoro-benzylalcohol
MARIS, ASSIMO;CAMINATI, WALTHER
2010
Abstract
The rotational spectra of 3-fluoro-benzyl alcohol and of its OD isotopologue have been measured by free jet absorption millimeter wave spectroscopy. The spectrum is consistent with a gauche conformation of the oxygen atom, characterized by a OC-C1C2 dihedral angle of approximately 50°, and with the hydroxyl group zusammen with respect to the F atom. c-type transitions are split into two evenly spaced component lines by 1.64 MHz, showing that the CH2OH group undergoes a tunnelling motion which connects two equivalent minima above and below the aromatic ring. The barrier to inversion has been calculated to be 155 cm-1I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
