Rotational Spectroscopy and Ring-Puckering Conformation of 3-Hydroxytetrahydrofuran

✍ Scribed by Richard J. Lavrich; Rachele L. Rhea; James W. McCargar; Michael J. Tubergen

• Book ID: 102599430
• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 116 KB
• Volume: 199
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.1999.8002

✦ Synopsis

The microwave spectrum of 3-hydroxytetrahydrofuran was recorded using a Fourier transform microwave spectrometer; the rotational constants (MHz) are: A ϭ 5581.8230(7), B ϭ 3638.8316(7), and C ϭ 2924.7410(7). Microwave spectra for four 13 C 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: a ϭ 0.956(1) D, b ϭ 0.875(2) D, c ϭ 1.050(2) D, and tot ϭ 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 C 4Ј -endo envelope ring conformation, in good agreement with ab initio calculations (MP2/6-31G † †).