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  • 09월 05일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능
대회명 대한화학회 제120회 학술발표회 및 총회
등록일 2017년 08월 18일 15시 50분 11초
접수번호 0544
발표코드 PHYS.O-7 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간 목 10시 : 15분
발표형식 구두발표
발표분야 Physical Chemistry - Oral Presentation for Young Scholars in Physical Chemistry
저자 및 공동저자 Yu Ran Lee, Hong Lae Kim, Chan Ho Kwon*
Department of Chemistry, Kangwon National University, Korea
제목 Conformer-specifinc vibrational spectroscopy of molecular cations by high-resolution VUV-MATI technique
내용 We have developed the high-resolution vacuum ultraviolet mass-analyzed threshold ionization (VUV-MATI) spectrometer. Basically, key ideas on construction of the spectrometer with high-performance was a new ion source assembly consisting of a separate pulse field ionization (PFI) stage to improve the spectral resolution in the VUV-MATI spectrum and a dual stage extraction to achieve the first-order focusing of the MATI ions generated initially with the spatial distribution. This concept on instrumentation could be rationalized by utilizing the SIMION program (3D 7.0w, Win NT) which is used to calculate trajectories of charged particles by electric potentials for various configuration of the electrodes with the voltage. Thereafter, the ion source assembly was optimized at a specific configuration with four electrode plates. In the new ion source, the one stage is for applying a low PFI voltage and the other is for achieving the first-order space focusing of the MATI ions generated. This simple modification in the electrode assembly and the pulsing scheme allowed to enhance simultaneously the spectral resolution (∼ 8 cm-1) and strength of the MATI signal. In addition, the stability of the vacuum ultraviolet radiation generated by four wave difference frequency mixing in Kr was tremendously enhanced by increasing the volume of the Kr cell and effectively evacuating it. The excellent performance of the constructed VUV-MATI spectrometer has been ensured elucidating complicated vibrational structures of the pyridine cation and the 2-fluoropyridine cation. We also determined the accurate ionization energies and conformational structures of saturated heterocyclic molecules such as thietane, tetrahydro- thiophene, and aldehydes such as isobutanal, which play an important role in biological systems and interstellar media. Vibrational assignments of the observed VUV-MATI spectra could almost completely be achieved by simulating with the Franck-Condon factors and vibrational frequencies calculated adjusting geometrical parameters of the cationic conformers with the DFT method.
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