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Natural bond orbital analyses of persulfoxide stabilization by remote functional groups. The conformationally induced
Edward L Clennan1, Sean E Hightower
1Department of Chemistry, University of Wyoming, 1000 East University Avenue, Laramie, WY 82071, USA. clennane@uwyo.edu
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.
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