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The Delta v=3, 4, and 5 vibrational overtones and conformations of the hydroxyl group of isobutyl alcohol
Xu, SC; Liu, YL; Xie, JC; Sha, GH; Zhang, CH
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2001-06-28
105期:25页:6048-6053
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]AB-INITIO ; SPECTROSCOPY ; SPECTRA ; DYNAMICS ; 3-METHYL-3-PENTEN-2-ONE ; OSCILLATORS ; FREQUENCIES ; ABSORPTION ; REGION ; OH
英文摘要The O-H stretching Deltav = 3, 4, and 5 vibrational overtone spectra of isobutyl alcohol (isobutanol, 2-methyl-1-propanol) are measured by using cavity ring-down spectroscopy (CRDS), where three bonds are observed for each vibrational level. They are assigned to the O-H stretching vibrational absorption of the three kinds of conformations of the hydroxyl group and further confirmed by density function theory (DFT) calculations using highly accurate B3LYP/6-31+G(d,p) and 6-311+G(d,p) levels. The experimental mechanical frequencies omega (e), anharmonicities omega (e)chi (e), and dissociation energies D are evaluated by the local mode theory. The band intensities of each band are obtained as well. The calculated O-H stretching Deltav = 1, 3, 3, and 5 spectra are simulated by Lorentzian-Gaussian sum function in order to fit the experimental spectra. The molecular vibrational abundance and O-H stretching frequencies of different vibrations of the calculated molecular conformations are in agreement with the experimental results.
语种英语
WOS记录号WOS:000169534600013
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被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138952
专题中国科学院大连化学物理研究所
作者单位Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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GB/T 7714
Xu, SC,Liu, YL,Xie, JC,et al. The Delta v=3, 4, and 5 vibrational overtones and conformations of the hydroxyl group of isobutyl alcohol[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2001,105(25):6048-6053.
APA Xu, SC,Liu, YL,Xie, JC,Sha, GH,&Zhang, CH.(2001).The Delta v=3, 4, and 5 vibrational overtones and conformations of the hydroxyl group of isobutyl alcohol.JOURNAL OF PHYSICAL CHEMISTRY A,105(25),6048-6053.
MLA Xu, SC,et al."The Delta v=3, 4, and 5 vibrational overtones and conformations of the hydroxyl group of isobutyl alcohol".JOURNAL OF PHYSICAL CHEMISTRY A 105.25(2001):6048-6053.
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