Anomeric effect computational analysis

Fernandez, B., M. A. Rios, and L. Carballeira. 1991. Molecular Mechanics (MM2) and Conformational Analysis of Compounds with N-C-O Units. Parametrization of the Force Field and Anomeric Effect. J. Comput. Chem. 12, 78-90. 

A significant contribution in this area was presented by Cuevas from his theoretical analysis of the anomeric effect in S—C—P units. Thus, using computational resources and 2-dimethylphosphinoyl-l,3-dithiane as a model system the author argues that the polar nature of the P—O bond... 

To conclude on a personal note, I first encountered the JP R paper several years ago when I became interested in the characterization of solvation effects on various anomeric equilibria in pyranosides [24, 25]. It goes without saying that phenomenal advances in computational power now permit us to address considerably larger model systems than those accessible to JP R and moreover to do so at much more refined levels of electronic structure theory [26-28]. Nevertheless, subsequent work has been guided by JP R s seminal 1972 contribution, which convincingly elucidated the key physical underpinnings of the anomeric effect, successfully predicted the most important qualitative consequences, and set the foundation stone for future quantum chemical conformational analysis of sugars. 

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