物理化学学报 >> 2016, Vol. 32 >> Issue (4): 893-900.doi: 10.3866/PKU.WHXB201601293

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2, 5-二氟苯酚分子之旋转异构物的质量分辨阈值电离光谱

吴沛颖1,2,曾圣渊1,*(),蔡青妘1,3,曾文碧1,3   

  1. 1 台湾中央研究院原子与分子科学研究所, 生化分子质谱与光谱学实验室, 台北 10617
    2 台湾大学化学系, 台北 10617
    3 台湾师范大学化学系, 台北 11677
  • 收稿日期:2015-11-30 发布日期:2016-04-07
  • 通讯作者: 曾圣渊 E-mail:wbt@sinica.edu.tw
  • 基金资助:
    国家科技部(MOST-103-2113-M-001-009, MOST-104-2113-M-001-014)

Rotamers of 2, 5-Difluorophenol Studied Using Mass-Analyzed Threshold Ionization Spectroscopy

Pei-Ying WU1,2,Sheng-Yuan TZENG1,*(),Ching-Yun TSAI1,3,Wen-Bih TZENG1,3   

  1. 1 Laboratory for Mass Spectrometric and Spectroscopic Studies of Biomolecules, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617
    2 Department of Chemistry, National Taiwan University, Taipei 10617
    3 Department of Chemistry, National Taiwan Normal University, Taipei 11677
  • Received:2015-11-30 Published:2016-04-07
  • Contact: Sheng-Yuan TZENG E-mail:wbt@sinica.edu.tw
  • Supported by:
    the Ministry of Science and Technology of the Republic of China(MOST-103-2113-M-001-009, MOST-104-2113-M-001-014)

摘要:

利用共振双光子电离(R2PI)技术和质量分辨阈值电离(MATI)技术来研究2, 5-二氟苯酚分子。实验所测得的顺式、反式2, 5-二氟苯酚分子电子激发能E1分别为36448和36743 cm-1,绝热电离能分别为71164和71476 cm-1。这两个顺反转动同素异构分子在电子激发S1态与离子D0态活性振动主要是由于面内环变形和与取代基相关的弯曲振动。分析2, 5-二氟苯酚分子的振动光谱、D0态离子光谱以及理论计算均表明这两个转动异构体在D0态的几何构型与S1态的中性几何构型相当相似。

关键词: 共振双光子电离技术, 阈值电离, 振动光谱, 离子态光谱, 2, 5-二氟苯酚

Abstract:

We applied resonant two-photon ionization (R2PI) and mass-analyzed threshold ionization (MATI) techniques to record the vibronic and cationic spectra of 2, 5-difluorophenol. The distinct bands at 36448 and 36743 cm-1 were confirmed as the origins of the S1S0 electronic transition of the cis and trans rotamers, respectively. The corresponding adiabatic ionization energies were found to be 71164 and 71476 cm-1 for these two rotameric species. The observed spectral features mainly result from the in-plane ring deformation and substituent-sensitive bending vibrations. Spectral analysis suggests that the molecular geometry and vibrational coordinates of the cation in the D0 state resemble those of the neutral species in the S1 state for both cis and trans rotamers.

Key words: Resonant two-photon ionization technique, Threshold ionization, Vibronic spectrum, Cation spectrum, 2, 5-Difluorophenol

MSC2000: 

  • O643