Luis M. Boggia

Microwave spectrum and conformation of thiomorpholine

Abstract The microwave spectrum of normal thiomorpholine (CH 2 CH 2 SCH 2 CH 2 NH) was investigated within the region 8–40 GHz, and that of N -deuterothiomorpholine (CH 2 CH 2 SCH 2 CH 2 ND) within the region 26.5–40 GHz. The observed spectra are due to the chair equatorial conformers. The rotational constants of both isotopic species were determined for the ground states and for two vibrationally excited states. The dipole moment components and quadrupole coupling constants of normal thiomorpholine and the iminohydrogen r s coordinates were also determined.

Some remarks about the ring puckering potential function of 3-methyleneoxetane

Abstract The rotational constants A, B, C are functions from the vibrational quantum numbers for the out-of-plane ring bending vibration of 3-methyleneoxetane. Gibson and Harris [1] using microwave spectroscopy had given the dependence between quantum vibrational numbers for the out-of-plane bending mode and rotational constants. In this paper, the agreement between experimental results from the microwave measurements and theoretical ones from the CNDO/2 is analysed. The planarity for the strained four-member ring is confirmed from the information available. The position corresponding to the methylene groups is also predicted from CNDO/2 calculations.

Centrifugal Distortion Effects in The Microwave Spectrum of Thiomorpholine

Abstract A first order centrifugal distortion analysis has been carried out on the equatorial form of normal thiomorpholine (CH2-CH2-S-CH2-CH2-NH). Twenty eight new Q-branch rotational transitions with J up to 41 were assigned and measured, and the obtained frequencies combined with the low J transitions previously published to determine the Watsons centrifugal distortion constants.

Microwave spectrum and Structure of Benzenesulphonyl chloride

Abstract The microwave spectrum has been investigated for the molecule of Benzenesulphonyl chloride within the 8–18 Ghz frequency region. Several a and b type bands corresponding to the Cl35 and Cl37 Isotopes were observed and assigned. We have also used the CNDO/2 method in order to estimate some molecular parameters and the dipole moment. The theoretical calculation and the experimental data have been joined to derive a reliable structure of the molecule concluding that the Cl is located on the plane of the benzene ring.

Adjustment of Double-minimum Potentials by Means of a Sum of Hulburt-Hirschfelder Potentials

The possibility of adjusting double-minimum potentials by means of a sum of Morse potentials corrected by the expressions as given by HULBURT-HIRSCHFELDER is analysed. The obtained results have been compared with the experimental data of the hydrogen bond in ice, as measured by HAAS and HORNIG [2]. This paper offers an improvement on results previously attained by the same authors [1].