Rotational spectroscopy and ring-puckering conformation of 3-hydroxytetrahydrofuran

被引：10
作者：
Lavrich, RJ [1 ]
Rhea, RL [1 ]
McCargar, JW [1 ]
Tubergen, MJ [1 ]
机构：
[1] Kent State Univ, Dept Chem, Kent, OH 44242 USA
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 2000年 / 199卷 / 01期
基金：
美国国家科学基金会;
关键词：
rotational spectroscopy; microwave spectroscopy; conformation; ring puckering;
D O I：
10.1006/jmsp.1999.8002
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The microwave spectrum of 3-hydroxytetrahydrofuran was recorded using a Fourier transform microwave spectrometer; the rotational constants (MHz) are: A = 5581.8230(7), B = 3638,8316(7), and C = 2924.7410(7). Microwave spectra for four C-13 isotopic species were recorded in natural abundance. Stark effect measurements were used to determine the projections of the dipole moment on the principal inertial axes: mu(a) = 0.956(1) D, mu(b) = 0.875(2) D, mu(c) = 1.050(2) D, and mu(tot) = 1.667(2) D. The internal coordinates of the carbon and oxygen atoms were least squares fit to the 15 moments of inertia, and the best-fit structure is a Co-endo envelope ring conformation, in good agreement with ab initio calculations (MP2/6-31G dagger dagger). (C) 2000 Academic Press.
引用
收藏
页码：138 / 143
页数：6
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