Ultraviolet Cavity Ringdown Spectra of 2-Cyclohexen-1-one and its Inversion Potential Energy Function Mohamed Rishard, Emily Giles, Jaeboom Choo, Daniel.

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Presentation transcript:

Ultraviolet Cavity Ringdown Spectra of 2-Cyclohexen-1-one and its Inversion Potential Energy Function Mohamed Rishard, Emily Giles, Jaeboom Choo, Daniel Autrey, Stephen Drucker, Jaan Laane June 20 2005

Outline Introduction Previous spectroscopic studies on 2-cyclohexen-1-one (2CHO) Cavity ringdown spectra of 2CHO Inversion potential energy function of 2CHO in the ground electronic (S0) state Conclusions and present research work

2-Cyclohexen-1-one An asymmetric six-membered non-planar ring molecule Mol. Weight = 96.13 g/mol Boiling point = 168-1690C (at 1 atm) Vapor pressure = ~1.8 torr (at 250C) An asymmetric six-membered non-planar ring molecule Microwave studies by Manley and Tyler in 1970 proposed a structure which only C-5 was significantly out-of-plane The conjugation between C=C and C=O groups is expected to provide extra rigidity to the ring

Out-of- plane vibrations of 2CHO

Previous spectroscopic studies: Vapor Raman spectra L. A. Carreira, T.G. Towns, T. B. Malloy, J. Chem. Phys., 70(5), 2273, (1979)

Previous spectroscopic studies: far-IR spectra T. L. Smithson, H. Wieser, J. Chem. Phys., 73(5), 2518, (1980)

Previous spectroscopic studies: far-IR spectra 2 1 99.85 0.04 4 3 99.23 -0.01 6 5 98.63 -0.02 8 7 98.02 -0.04 9 10 97.48 0.02 12 11 96.87 0.02 T. L. Smithson, H. Wieser, J. Chem. Phys., 73(5), 2518, (1980)

Cavity Ringdown Spectroscopy-Experimental Cavity Ring-Down Spectroscopy, Andrew Orr-Ewing, Mike Ashfold

CRDS spectra of 2CHO Relative wavenumbers of 2CHO with respect to the S1 band origin (Res. 0.1 cm-1)

Calculated and experimental Raman spectra of 2CHO

Vibrational assignments of 2CHO (Frquencies are in cm-1) Observed by CRDS Calculateda Inferred Assignment -99.0 103.0 -99.2 b -197.0 ------- -197.2 b -294.9 ------- -294.1 b -243.0 240.8 -244 c -303.2 307.8 -304.1 b a From b3lyp/6-311+g(d,p) calculation b Inferred from far-IR data C From the current vapor Raman spectrum

Vibrational energy levels for the ground state (S0) of 2CHO

Ring inversion potential Potential energy function: V = 7.459 x 102 S2 – 2.378 x 103 S4 Barrier to planarity = 1895 300 cm-1 (calculated barrier-to-planarity by DFT methods = 2090 cm-1)

Conclusions and present work Previous Raman and IR studies misinterpreted the spectra and miscalculated the inversion barrier. CRDS spectra have allowed us to clarify the vibrational levels of low-frequency vibrations The experimental value of 1895 300 cm-1 for the barrier to planarity agrees very well with the value of 2090 cm-1 determined by DFT calculations The large uncertainty value came from the extrapolation of the P.E. function above the experimental values. Determination of inversion barriers of S1 and T1 states and also for the 2,2,6-deuterated isotopomer of 2CHO is currently being carried out

Acknowledgement$ National Science Foundation Robert A. Welch Foundation Texas Advanced Research Program