title: Natural bond orbital analyses of persulfoxide stabilization by remote functional groups. The conformationally induced electrostatic stabilization sulfide photooxygenation mechanism.
abstract: The conformationally induced electrostatic stabilization (CIES) sulfide photooxygenation mechanism was computationally examined using an ab initio model and extended to the study of new donor atoms. The MP2/6-31G(d) geometries and a natural population analysis of natural lone-pair orbitals on the donor atoms support the mechanism and reveal that oxygen and nitrogen donor groups are more stabilizing than sulfur.
authors.affiliation: Department of Chemistry, University of Wyoming, 1000 East University Avenue, Laramie, WY 82071, USA. clennane@uwyo.edu
authors.forename: Edward L
authors.initials: EL
authors.lastname: Clennan
authors.forename: Sean E
authors.initials: SE
authors.lastname: Hightower