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제123회 대한화학회 학술발표회, 총회 및 기기전시회 Photoionization of cyclopentanone conformers and photodissociation of the corresponding cation using high resolution vacuum ultraviolet mass analyzed threshold ionization (VUV-MATI) spectroscopy

2019년 2월 8일 15시 55분 34초
PHYS.P-137 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 19일 (금요일) 11:00~12:30
Physical Chemistry
저자 및
Yu Ran Lee, Chan Ho Kwon1,*
New and Renewable Energy Research Center, Ewha Womans University, Korea
1Department of Chemistry, Kangwon National University, Korea
Cyclopentanone, which is a versatile synthetic intermediate, being a precursor to drugs or fragrances, has a ring-puckering vibration of the out-of-plan C=O bond. Since the ring-puckering vibration has the double-well potential with the barrier height of 680 cm-1 in the neutral state, it is known that the interconversion between the twist and the envelop conformers occurs along the pseudorotational coordinate associated with twist and bending motions, where the barrier height is lower than that of the ring-puckering coordinate. To identify the conformational structures and determine the adiabatic ionization energy (AIE) of corresponding conformer, the high-resolution vibrational spectrum of cyclopentanone cation has been recorded by employing the vacuum ultraviolet mass-analyzed threshold ionization (VUV-MATI) technique. From the measured MATI spectrum, the accurate ionization energy of cyclopentanone was determined to be 74,771 ± 3 cm-1 (9.2704 ± 0.0004 eV) under the zero field limit, which would correspond to AIE of the twist conformer based on the quantum chemical calculations. Vibrational assignments of the peaks observed in the MATI spectrum could be achieved utilizing the Franck-Condon simulations at the B3LYP/cc-pVTZ level. In addition, we measured the appearance energy for C5H8O → C4H8+ + CO + e-, being 9.7053 eV, which is lower than the previous value of 9.86 eV by multiphoton ionization and dissociation study. We will present the theoretical results on photodissociation dynamics of the corresponding cation in cyclopentanone conformers.