Sizing the Ubbelhode Effect: the Rotational Spectrum of Tert-Butylalcohol Dimer

Details Sizing the Ubbelhode Effect: the Rotational Spectrum of Tert-Butylalcohol Dimer Sizing the Ubbelhode Effect: the Rotational Spectrum of Tert-Butylalcohol Dimer

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferc09t&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Computer Science

Microwave

Scientific paper

We measured the molecular beam Fourier transform microwave spectra of four isotopic species of of the dimer of tert-butanol, that is C_{4}H_{9}-OH\cdotsO(H)-C_{4}H_{9},
C_{4}H_{9}-OH\cdotsO(D)-C_{4}H_{9}, C_{4}H_{9}-OD\cdotsO(H)-C_{4}H_{9}, and C_{4}H_{9}-OD\cdotsO(D)-C_{4}H_{9}. We observed that the H - D isotopic substitution of the hydroxylic hydrogen participating
in the O-H\cdotsO Hydrogen bond in the tert-butanol dimer produces an increase of the B and C rotational constants, according to the shrinkage of the O\cdotsO distance, underlying and sizing the associated Ubbelhode effect. The conformation and structure of the complex, and an estimation of the Ubbelhode effect have been obtained by combining the experimental data with the results
of MP2/6-311++G** ab initio calculations.
A. R. Ubbelhode, K. J. Gallagher, Acta Crystallogr. , 1955, 8, 71

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