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A High-Resolution Microwave Study of the Conformations of Butan-2-ol in a Supersonic Expansion

✍ Scribed by Adrian K. King; Brian J. Howard

Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 86 KB
Volume: 205
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.2000.8236

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✦ Synopsis

The microwave Fourier transform spectrum of the chiral, secondary alcohol butan-2-ol has been recorded in the range 6 -18 GHz. The spectrum is relatively dense, due to the large number of species formed in the supersonic expansion used. Three conformational isomers of the butan-2-ol molecule have been identified and their spectra assigned using a semirigid, asymmetric-rotor model. They correspond to the three configurations that the central C-C bond can adopt. The basis of our assignment is a series of ab initio calculations, which have been performed using the GAUSSIAN 94 package, good agreement being observed between theoretical and experimental values of the rotational constants. First-order centrifugal distortion coefficients have also been extracted. It has proven possible, by examination of the relative strengths of a-, b-, and c-type transitions, to infer some further information about the position of the hydroxyl hydrogen atom within each conformer.

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