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题名: Molecular structures and vibrations of cis and trans m-cresol in the electronically excited S-1 and cationic D-0 states
作者: Huang, Jianhan;  Huang, Kelong;  Liu, Suqin;  Luo, Qiong;  Tzeng, Wenbih
关键词: two color resonant two photon ionization (2C-R2PI) ;  mass analyzed threshold ionization (MATI) ;  band origin ;  ionization energy (IE) ;  Ab initio ;  density functional theory (DFT)
刊名: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
发表日期: 2007-05-20
DOI: 10.1016/j.jphotochem.2006.12.016
卷: 188, 期:2-3, 页:252-259
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The optimized molecular structures of cis and trans m-cresol in the ground S-0, electronically excited S-1, and cationic D-0 states are predicted by ab initio and density functional theory (DFT) calculations. Their vibrational spectra in the S-1 and D-0 states are recorded by two color resonant (1 + 1') two photon ionization (2C-R2PI) and mass analyzed threshold ionization (MATI) methods. In consideration of the optimized geometries, the trans rotamer is more stable than the cis one in the S-0 state. Upon the S-1 <- S-0 excitation, the aromatic ring expansion is expected, and the interaction of the OH group with the ring is enhanced. On the D-0 <- S-1 transition, the bond length of the Cl-O7 bond is further shortened, exhibiting a partial double bond character in the D-0 state. The band origins of cis and trans m-cresol are measured to be 35,982 +/- 2 and 36,098 +/- 2 cm(-1) by the 2C-R2PI method, and their adiabatic ionization energies (IE) are determined to be 66,933 +/- 5 and 67,084 +/- 5 cm(-1) by the MATI technique. Comparison of the IE of o-, m-, p-cresol, and phenol gives the order as: p < o < m < phenol. Analysis of the spectroscopic features of cis and trans m-cresol in the S-1 and D-0 states shows that different orientations of the OH group with respect to the CH3 group slightly influence the vibrational frequency of the in-plane ring deformation. (C) 2007 Elsevier B.V. All rights reserved.
关键词[WOS]: ANALYZED THRESHOLD IONIZATION ;  KINETIC-ENERGY SPECTROSCOPY ;  HOLE-BURNING SPECTROSCOPY ;  ROTATIONAL ISOMERS ;  INTERNAL-ROTATION ;  THEORETICAL CALCULATIONS ;  SUBSTITUTED BENZENES ;  JET SPECTROSCOPY ;  SUPERSONIC JET ;  METHYL-GROUP
语种: 英语
WOS记录号: WOS:000246738900015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140750
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Cent S Univ, Coll Chem & Chem Engn, Changsha 410083, Peoples R China
2.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Huang, Jianhan,Huang, Kelong,Liu, Suqin,et al. Molecular structures and vibrations of cis and trans m-cresol in the electronically excited S-1 and cationic D-0 states[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2007,188(2-3):252-259.
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