• Rotational Spectroscopy and Structures of Organometallic Compounds

      Kukolich, Stephen G.; Karunatilaka, Chandana; Kukolich, Stephen G.; Ziurys, Lucy M.; Sanov, Andrei; Miranda, Katrina M.; Zheng, Zhiping (The University of Arizona., 2007)
      High-resolution pulsed beam Fourier Transform Microwave Spectroscopy (PBFTMS) technique has been used to investigate the rotational spectra, molecular structures and electronic charge distribution of organometallic and organic molecules. The thesis reports high-resolution rotational spectral findings for nine different asymmetric-top molecules in the singlet electronic ground state including: Cyclopentadienyltungstentricarbonylhydride, Bis-(cyclopentadienyl)tungstendihydride, Tetracarbonylethyleneosmium, two substituted Ferrocenes and an organic keto-enol tautomeric system, Z-2-Hydroxypyridine and 2-Pyridone. Moreover, gas-phase rotational constants and distortion constants have also been reported for an excited vibrational state of Cyclopentadienylnickelnitrosyl complex using a high-resolution Fourier Transform Spectrometer (FTS) system at Kitt Peak Arizona, (KPNO). Preliminary microwave results for a fluxional molecule, Cyclopentadienyliridiumdicarbonyl are also presented in this work. Extensive Density Functional Theory (DFT) calculations have been performed in conjunction with the experiments to provide additional insight toward further understanding the equilibrium structures, structural isomers and electric field distributions of these molecules. These calculations were not only helpful in predicting the preliminary structure and rotational constants of the molecules of interest, but also advantageous in analyzing the observed spectra.