| 异丙醇的O-H伸缩振动泛频光谱和分子构像 |
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| 引用本文： | 许树成,张磊,解金春,戴东旭,姜波,沙国河,张存浩.异丙醇的O-H伸缩振动泛频光谱和分子构像[J].化学物理学报,2000,13(2):149-155. |
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| 作者姓名： | 许树成 张磊 解金春 戴东旭 姜波 沙国河 张存浩 |
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| 作者单位： | 中国科学院大连化学物理研究所分子反应动力学国家重点实验室大连 116023,中国科学院大连化学物理研究所分子反应动力学国家重点实验室大连 116023,中国科学院大连化学物理研究所分子反应动力学国家重点实验室大连 116023,中国科学院大连化学物理研究所分子反应动力学国家重点实验室大连 116023,中国科学院大连化学物理研究所分子反应动力学国家重点实验室大连 116023,中国科学院大连化学物理研究所分子反应动力学国家重点实验室大连 116023,中国科学院大连化学物理研究所分子反应动力学国家重点实验室大连 116023 |
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| 基金项目： | 国家自然科学基金资助项目(No.29503023) |
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| 摘 要： | 使用高灵敏的光腔衰范光谱（Ｃａｕｉｔｙ Ｒｉｎｇ Ｄｏｗｎ Ｓｐｅｃｔｒｏｓｃｏｐｙ）技术测出了异丙醇的Ｏ－Ｈ伸缩ｖ＝４、５振动泛频光谱，每个技动能级都有三个吸收峰，被归属为分子构像的Ｏ－Ｈ伸缩泛叔汲收，给出了光腔衰范光谱的振动泛频吸收的振动谱强度公式，并求得分子不同构在不同振动能级的Ｏ－Ｈ伸缩局域模振子的机械频率（Ｘ１）、非谐性（Ｘ２）以及解离能（Ｄ），用浓度泛函（ＤＦＴ）Ｂ３ＬＹＰ／６－３１＋
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| 关 键 词： | 异丙醇 O－H伸缩泛频光谱 立体化学 分子构像 |
| 收稿时间： | 2/5/1999 12:00:00 AM |
The O-H Stretching Vibrational Overtones and Molecular Conformations of iso-Propanol |
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| Xu Shucheng,Zhang Lei,Xie Jinchun,Dai Dongxu,Jiang Bo,Sha Guohe and Zhang Cunhao.The O-H Stretching Vibrational Overtones and Molecular Conformations of iso-Propanol[J].Chinese Journal of Chemical Physics,2000,13(2):149-155. |
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| Authors: | Xu Shucheng Zhang Lei Xie Jinchun Dai Dongxu Jiang Bo Sha Guohe and Zhang Cunhao |
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| Institution: | State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Dalian 116023,State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Dalian 116023,State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Dalian 116023,State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Dalian 116023,State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Dalian 116023,State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Dalian 116023,State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Dalian 116023 |
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| Abstract: | The O-H stretching v =4, 5 vibrational overtone spectra of iso-propanol are measured by using highly sensitive cavity ring down spectroscopy (CRDS), where three peaks are observed for each vibrational level. They are assigned to the absorption of the O-H stretching vibrations of molecular conformations. Band intensity formula of overtone for CRDS is given,and band intensities of each band for different levels are obtained. Meanwhile, the mechanical frequencies X1, anharmonicities X2, and dissociation energies D are evaluated by the local mode theory. The different possible conformations of the molecule are optimized by density function theory (DFT) B3LYP/6-31+G* theory methods, where it is confirmed that only the two conformations of trans and gauche forms are stable in this molecule. The calculated O-H stretching frequencies and stability of the molecule are in good agreement with the experimental results. |
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| Keywords: | CRDS iso-Propanol O-H stretching overtones Local mode theory DFT Molecular conformation |
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