jp011437b_si_001.pdf (144.34 kB)
A Microwave Spectroscopic Investigation of the Networked Structure of 3-Hydroxytetrahydrofuran-H2O
journal contribution
posted on 2001-08-15, 00:00 authored by Richard J. Lavrich, Charles R. Torok, Michael J. TubergenThe rotational spectra of nine isotopomers of the 3-hydroxytetrahydrofuran−water complex were recorded
using a Fourier transform microwave spectrometer. The spectra are assigned to the networked structure of
the complex, with intermolecular hydrogen bonds from the hydroxyl to the water oxygen and from water to
the furanose-ring oxygen. Ab initio calculations, at the MP2/6-31G** level, indicate that this is the lowest
energy structure of the complex, and it is based on the lowest-energy ring-puckering conformation of the
3-hydroxytetrahydrofuran monomer, C4‘-endo. Stark effect measurements were used to determine the projections
of the dipole moment on the principal inertial axes: μa = 1.2 (3) D, μb = 1.8 (2) D, μc = 0.7 (4) D, and
μtot = 2.2 (2) D.
History
Usage metrics
Categories
Keywords
energy structure1.21.8μ tot2.2hydroxytetrahydrofuran0.7μ cnetworked structureAb initio calculationshydrogen bondsStark effect measurementsconformationhydroxylmonomerFourierμ bprojectionisotopomerspectramomentendoNetworked StructureMPaxemicrowave spectrometerwater oxygenMicrowave Spectroscopic Investigation
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC