Microwave Spectra of o-Fluorotoluene and Its 13C Isotopic Species: Methyl Internal Rotation and Molecular Structure

Abstract

The rotational spectra of o-fluorotoluene and its seven 13C isotopic species were recorded in the frequency range from 4 to 20 GHz with employment of pulsed molecular beam Fourier-transform microwave (MB-FTMW) spectrometers. The analysis of the spectra in the two lowest states of methyl internal rotation (torsional ground state, A and E species) was based on a asymmetric frame-rigid symmetric top Hamiltonian with inclusion of centrifugal distortion terms, yielding structural rotational constants, as well as the threefold barrier V3 to internal rotation and the angle∢(a,i) between the principal moment of inertia a axis and the internal rotor axis i. The rotational constants of all eight isotopomeres were used to derive the seven 13C r s coordinates of the molecule.