Microwave Spectrum Analysis of 5-chloro-2-fluorophenol

The purpose of microwave spectroscopy is to examine the change of rotation of a molecule to understand its’ shape, and how it would interact with other compounds. In our research, the experimental microwave spectrum of 5-chloro-2-fluorophenol was measured in an 8-18 GHz range. The spectrum was measured in 10 averages in a 10,000 MHz range. The calculated spectrum was obtained using Gaussian 03W software set at OPT+Freq anharmonic with basis set at 6-311 G+ (d,p). The calculated spectrum was compared to the measured spectrum. Broadband Analysis Software, was used for initial fit. More precise fit was used with AABS software. The rotational, distortion, and nuclear quadrupole coupling constants were observed. Rotational constants relate to shape. Distortion constants relate to how the compound stretches as it moves. Nuclear quadrupole coupling constants were observed as the nucleus of the chlorine on the fifth position of the carbon ring split the spectrum. The value of the nuclear quadrupole coupling constants indicated how skewed the spectrum was. Comparison of the measured experimental constants and calculated constants showed the cis conformer of 5-chloro-2-fluorophenol was likely measured.