151. Large-amplitude vibrations and microwave band spectra. Part 1.—Adamantan-1-ol
- Author
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R. Cervellati, Alessandra Degli Esposti, Giorgio Corbelli, David G. Lister, and Laura B. Favero
- Subjects
Vibration ,symbols.namesake ,Amplitude ,Nuclear magnetic resonance ,Deuterium ,Chemistry ,symbols ,Molecule ,Rigid rotor ,Atomic physics ,Moment of inertia ,Hamiltonian (quantum mechanics) ,Spectral line - 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=(A–text-decoration:overlineB+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.
- Published
- 1987