The rotational broad band spectra of the OH and OD isotopologues of 3-phenyl-1-propanol have been investigated by broad band free-jet absorption millimeter-wave spectroscopy in the 60.0–78.3 GHz frequency range. The spectra of the GGt and of the TGt conformers, where the three labels refer to the torsions of the benzyl, phenylethyl and hydroxyl groups, respectively, have been assigned. Ab initio calculations, performed at the MP2/6-311++G** level, were used to characterize the minima of the conformational potential energy surface.

Broad band free jet absorption mm-wave spectrum of 3-phenyl-1-propanol

MARIS, ASSIMO;OTTAVIANI, PAOLO;GIULIANO, BARBARA MICHELA;MELANDRI, SONIA;CAMINATI, WALTHER
2012

Abstract

The rotational broad band spectra of the OH and OD isotopologues of 3-phenyl-1-propanol have been investigated by broad band free-jet absorption millimeter-wave spectroscopy in the 60.0–78.3 GHz frequency range. The spectra of the GGt and of the TGt conformers, where the three labels refer to the torsions of the benzyl, phenylethyl and hydroxyl groups, respectively, have been assigned. Ab initio calculations, performed at the MP2/6-311++G** level, were used to characterize the minima of the conformational potential energy surface.
A. Maris; P. Ottaviani; B.M. Giuliano; S. Melandri; W. Caminati
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/128038
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