18O effects on the infrared spectrum and skeletal tunneling of tropolone.
Infrared-absorption profiles observed for vibrational transitions of gaseous tropolone often show sharp Q branch peaks, some of them ultranarrow spikes, indicative of the band origins for vibrational state-specific spectral tunneling doublets. In this work oxygen isotope effects for two CH wagging fundamentals, the COH torsion fundamental, and the skeletal contortion fundamental are reported. They allow considerations to be given: (1) oxygen isotope effects on the vibrational frequencies and state-specific tunneling splittings; (2) the asymmetry offset of the potential-energy minima for 16O and 18O tropolone; and (3) additional details concerning previously proposed high J rotation-contortion resonances in the contortional fundamental. The new results help to characterize the skeletal contortion fundamental and support the joint participation of skeletal tunneling with H tunneling in the vibrational state-specific tautomerization processes of tropolone in its ground electronic state.
Redington
Richard L
RL
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA. richard.redington@ttu.edu
Redington
Theresa E
TE
Blake
Thomas A
TA
Sams
Robert L
RL
Johnson
Timothy J
TJ
D010103:Oxygen Isotopes / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D014334:Tropolone / Q000737:chemistry*
D010103:Oxygen Isotopes; D014334:Tropolone