Jet-Cooled Rotational Spectra and Ab Initio Investigations of the Tetrahydropyran-Water System

Abstract

The tetrahydropyran ± water system was investigated by molecularbeam Fourier-transform microwave and free-jet millimeter-wave spectroscopies and by ab initio calculations. The spectra of the 13

The Aniline—Water Complex

“…Calculations carried out on other complexes, like tetrahydropyran-water (17) or equatorial piperidine-water (18), showed these assumptions to be in agreement with theoretical data. Therefore we carried out single-point calculations on different structures of aniline-water.…”

The rotational spectrum of silacyclohexane

“…The microwave (MW) spectrum is available for the asymmetrically substituted deuterated species [3]. Studies of the structure and conformations of several ring-mono-substituted hetero-derivatives have been performed by ED and/or MW spectroscopy: tetrahydropiran [4,5], tetrahydrothian [6], piperidine [7], silacyclohexane [8], and germacyclohexane [9]. All of them have been observed predominantly in the chair form.…”

“…5 spectrometer based on a Hewlett-Packard 8400 C instrument. The radiofrequency-microwave double resonance (rfmwdr) technique [11] was used for the assignment of some transitions.…”

Conformation and Stability of the Hydrogen-Bonded Complex 6-Oxabicyclo[3.1.0]hexane⋅⋅⋅HCl

“…[13] The employed level has proved adequate to provide reliable geometries for other related hydrogen-bonded complexes. [14,15] First, the structure of OBH monomer was optimized under C s symmetry constraint. Then, the HCl subunit was localized over the OBH-optimized geometry, and the structural parameters of the hydrogen bond were optimized.…”