Microwave Spectrum and Analysis of 3-Chloro-2-Fluorophenol

The microwave spectrum of 3-chloro-2-fluorophenol has been measured and analyzed for the first time. Using a custom-built chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer, the spectrum was measured in the 8-18 GHz range. Ten thousand averages were collected to maximize the signal-to-noise ratio. Then, Gaussian 03W software was used to calculate the constant values of the conformers. Ab initio calculations were performed at the B3LYP/6-311+G(d,p) level of theory to guide analysis. Additional software was then used to determine the molecule's rotational, distortion, and nuclear quadrupole coupling constants, which can be used to determine its unique shape, providing more insight into its properties. This study is one of a series of studies performed in our laboratory on chloro-fluorophenols.