title: Computational study of 1,3-dithiane 1,1-dioxide (1,3-dithiane sulfone). Description of the inversion process and manifestation of stereoelectronic effects on 1JC-H coupling constants.
abstract: A theoretical study on the conformational interconversions in 1,3-dithiane 1,1-dioxide (1,3-dithiane sulfone) has been carried out. Nineteen conformations have been considered. Four minima and five transition states have been identified. A description of the inversion-topomerization process of 1,3-dithiane sulfone is presented. Calculations show that two transition states are associated with inversion and three more with topomerization. IGLO calculations of the (1)J(C-H) one-bond coupling constants in 1,3-dithiane sulfone have also been carried out. These constants are compared with those obtained for 1,3-dithiane, thiane, and thiane sulfone and their magnitude is explained in terms of stereoelectronic interactions.
authors.affiliation: Instituto de Química Física Rocasolano, CSIC, Serrano 119, 28006 Madrid, Spain. rnotario@iqfr.csic.es
authors.forename: Rafael
authors.initials: R
authors.lastname: Notario
authors.forename: María Victoria
authors.initials: MV
authors.lastname: Roux
authors.forename: Gabriel
authors.initials: G
authors.lastname: Cuevas
authors.forename: Julio
authors.initials: J
authors.lastname: Cardenas
authors.forename: Verónica
authors.initials: V
authors.lastname: Leyva
authors.forename: Eusebio
authors.initials: E
authors.lastname: Juaristi