Acetyl Methyl Torsion in Pentan-2-one As Observed by Microwave Spectroscopy

被引：25
作者：
Andresen, Maike [1 ,2 ]
Kleiner, Isabelle [2 ]
Schwell, Martin [2 ]
Stah, Wolfgang [1 ]
Nguyen, Ha Vinh Lam [2 ]
机构：
[1] Rhein Westfal TH Aachen, Inst Phys Chem, Landoltweg 2, D-52074 Aachen, Germany
[2] Univ Paris Diderot, Univ Paris Est Creteil, CNRS UMR 7583, LISA, 61 Ave Gen Gaulle, F-94010 Creteil, France
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2018年 / 122卷 / 35期
关键词：
INTERNAL-ROTATION; SPECTRUM; ACETATE; DYNAMICS; IDENTIFICATION; CONFORMATIONS; MILLIMETER; MOLECULES; SYMMETRY;
D O I：
10.1021/acs.jpca.8b06183
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The rotational spectra of two conformers of pentan-2-one (also known as methyl propyl ketone) were recorded in the frequency range from 2 to 40 GHz using two molecular jet Fourier transform microwave spectrometers. Fine splittings due to the internal rotations of the acetyl methyl group CH3CO- and the butyryl methyl group -COCH2CH2CH3 were resolved and analyzed with high accuracy. The torsional barriers of the acetyl and the butyryl methyl groups are 238.14 and 979 cm(-1), respectively, for the lowest energy conformer, as well as 188.384 and 1032 cm(-1), respectively, for the other one. From the results obtained for the acetyl methyl group, a general rule to predict its torsional barrier in ketones based on the molecular symmetry is proposed.
引用
收藏
页码：7071 / 7078
页数：8
相关论文
共 38 条
  • [1] The microwave spectrum of η-hexyl acetate and structural aspects of n-alkyl acetates
    Attig, T.
    Kannengiesser, R.
    Kleiner, I.
    Stahl, W.
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 2014, 298 : 47 - 53
  • [2] Conformational analysis of n-pentyl acetate using microwave spectroscopy
    Attig, T.
    Kannengiesser, R.
    Kleiner, I.
    Stahl, W.
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 2013, 290 : 24 - 30
  • [3] The microwave spectrum of n-butyl acetate
    Attig, T.
    Sutikdja, L. W.
    Kannengiesser, R.
    Kleiner, I.
    Stahl, W.
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 2013, 284 : 8 - 15
  • [4] CHEMICAL INFORMATION-SYSTEMS IN NATURE - INSECT PHEROMONES
    BESTMANN, HJ
    VOSTROWSKY, O
    [J]. CHEMIE IN UNSERER ZEIT, 1993, 27 (03) : 123 - 133
  • [5] IDENTIFICATION OF ISO-AMYL ACETATE AS AN ACTIVE COMPONENT IN STING PHEROMONE OF HONEY BEE
    BOCH, R
    STONE, BC
    SHEARER, DA
    [J]. NATURE, 1962, 195 (4845) : 1018 - &
  • [6] DREIZLER H, 1961, Z NATURFORSCH PT A, V16, P1354
  • [7] Low barrier methyl rotation in 3-pentyn-1-ol as observed by microwave spectroscopy
    Eibl, Konrad
    Kannengiesser, Raphaela
    Stahl, Wolfgang
    Ha Vinh Lam Nguyen
    Kleiner, Isabelle
    [J]. MOLECULAR PHYSICS, 2016, 114 (23) : 3483 - 3489
  • [8] The effect of internal rotation in p-methyl anisole studied by microwave spectroscopy
    Ferres, Lynn
    Stahl, Wolfgang
    Kleiner, Isabelle
    Ha Vinh Lam Nguyen
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 2018, 343 : 44 - 49
  • [9] Methyl Internal Rotation in the Microwave Spectrum of o-Methyl Anisole
    Ferres, Lynn
    Mouhib, Halima
    Stahl, Wolfgang
    Ha Vinh Lam Nguyen
    [J]. CHEMPHYSCHEM, 2017, 18 (14) : 1855 - 1859
  • [10] The molecular structure of phenetole studied by microwave spectroscopy and quantum chemical calculations
    Ferres, Lynn
    Stahl, Wolfgang
    Ha Vinh Lam Nguyen
    [J]. MOLECULAR PHYSICS, 2016, 114 (19) : 2788 - 2793
1234