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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2001-06-28
Volume105Issue:25Pages:6048-6053
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordAB-INITIO ; SPECTROSCOPY ; SPECTRA ; DYNAMICS ; 3-METHYL-3-PENTEN-2-ONE ; OSCILLATORS ; FREQUENCIES ; ABSORPTION ; REGION ; OH
AbstractThe 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.
Language英语
WOS IDWOS:000169534600013
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138952
Collection中国科学院大连化学物理研究所
AffiliationDalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
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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