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Full-Text Articles in Physical Sciences and Mathematics
Microwave, Infrared And Raman Spectra, R0 Structural Parameters, Ab Initio Calculations And Vibrational Assignment Of 1-Fluoro-1-Silacyclopentanea), James R. Durig, Savitha S. Panikar, Daniel A. Obenchain, Brandon J. Bills, Patrick M. Lohan, Rebecca A. Peebles, Sean A. Peebles, Peter Groner, Gamil A. Guirgis, Michael D. Johnston
Microwave, Infrared And Raman Spectra, R0 Structural Parameters, Ab Initio Calculations And Vibrational Assignment Of 1-Fluoro-1-Silacyclopentanea), James R. Durig, Savitha S. Panikar, Daniel A. Obenchain, Brandon J. Bills, Patrick M. Lohan, Rebecca A. Peebles, Sean A. Peebles, Peter Groner, Gamil A. Guirgis, Michael D. Johnston
Sean A. Peebles
The microwave spectrum (6500–18 500 MHz) of 1-fluoro-1-silacyclopentane, c-C4H8SiHF has been recorded and 87 transitions for the 28Si, 29Si, 30Si, and 13C isotopomers have been assigned for a single conformer. Infrared spectra (3050-350 cm−1) of the gas and solid and Raman spectrum (3100-40 cm−1) of the liquid have also been recorded. The vibrational data indicate the presence of a single conformer with no symmetry which is consistent with the twist form. Ab initio calculations with a variety of basis sets up to MP2(full)/aug-cc-pVTZ predict the envelope-axial and envelope-equatorial conformers to be saddle points with nearly the same energies but much …
The Microwave Spectrum, Ab Initio Analysis, And Structure Of The Fluorobenzene–Hydrogen Chloride Complex, M. Eugenia Sanz, Sonia Antolinez, Jose L. Alonso, Juan C. Lopez, Robert L. Kuczkowski, Sean A. Peebles, Rebecca A. Peebles, Faith C. Boman, Elfi Kraka, Dieter Cremer
The Microwave Spectrum, Ab Initio Analysis, And Structure Of The Fluorobenzene–Hydrogen Chloride Complex, M. Eugenia Sanz, Sonia Antolinez, Jose L. Alonso, Juan C. Lopez, Robert L. Kuczkowski, Sean A. Peebles, Rebecca A. Peebles, Faith C. Boman, Elfi Kraka, Dieter Cremer
Sean A. Peebles
The fluorobenzene–hydrogen chloride π-hydrogen-bonded complex has been studied by high resolution microwave spectroscopy and ab initio calculations. Rotational spectra of the C6H5F–H35Cl, C6H5F–H37Cl, and C6D5F–H35Cl isotopomers were assigned using pulsed molecular beam techniques in a Fourier-transform microwave spectrometer. The spectra are consistent with a structure of the complex in which the HCl is above the fluorobenzene ring near the ring center, similar to the benzene–HCl prototype dimer. An analysis of the inertial data and the chlorine quadrupole coupling tensor results in two mathematically possible locations for the HCl subunit with respect to the fluorobenzene arising from sign ambiguities in interpreting …