Rotational Spectra of Conformers and Isotopomers of 1-Hydroxynaphthalene.
The rotational spectra of cis- and trans-1-hydroxynaphthalene and trans-1-DO-naphthalene have been recorded between 6 and 18 GHz using a pulsed microwave spectrometer. Most of the transitions detected are a type; hyperfine splittings from the electric quadrupole interaction were observed for some transitions of the deuterated isotopomer. The frequencies were well modeled with an S-reduced asymmetric rotor Hamiltonian. The rotational constants were determined much more accurately than previously. In addition, the quartic centrifugal distortion parameters were determined for the first time. Their values were very small, consistent with the rigid framework of this aromatic molecule. Theoretical calculations were carried out to support the assignment of the two forms to the cis and trans conformers. These calculations suggested that the cis conformer is slightly nonplanar in its equilibrium configuration, a property which is not inconsistent with its rotational constants. Copyright 1999 Academic Press.
Whitham
CJ
The Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford, OX1 3QZ, England
Jackson
RJ
Brown
JM