Issue 12, 1987

Large-amplitude vibrations and microwave band spectra. Part 1.—Adamantan-1-ol

Abstract

The microwave spectra of adamantan-1-ol and [2H1]adamantan-1-ol have been observed in the frequency range 8–40 GHz at temperatures of 340–350 K. The spectra consist of strong series of µa R-branch bands and in the case of adamantan-1-ol a weaker series of µb Q-branch bands. The separation of the µb Q-branch bands is almost twice that expected for a rigid rotor. An analysis using the internal axis method to treat the internal rotation of the hydroxy group and which assumes the molecule to be a symmetric rotor gives the approximate formula, v=(AB+w)(2K+ 1), for the observed µb Q-branch bands. The parameter w arises from the internal rotation part of the Hamiltonian. The barrier to internal rotation in adamantan-1-ol is estimated to be V3= 4.9 (4) kJ mol–1[410 (30) cm–1]. The error in V3 arises largely from the uncertainty in the moment of inertia of the hydroxy group about the internal rotation axis.

Article information

Article type
Paper

J. Chem. Soc., Faraday Trans. 2, 1987,83, 2225-2233

Large-amplitude vibrations and microwave band spectra. Part 1.—Adamantan-1-ol

G. Corbelli, A. D. Esposti, L. Favero, D. G. Lister and R. Cervellati, J. Chem. Soc., Faraday Trans. 2, 1987, 83, 2225 DOI: 10.1039/F29878302225

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