Abstract
Empirical MM2 and semiempirical AM1, MNDO, and MINDO/3 calculations were carried out to determine the energy with complete geometrical optimization of 5-nitro-1,3,2-dioxaborinanes as well as of model 5-nitro-1,3-dioxanes, 4-nitroborinane, and nitrocyclohexane. Comparison of the experimental and calculated coupling constants and the energy data indicates that the sofa conformation with an axial nitro group perpendicular to the plane of molecular symmetry predominates for cyclic borate esters.
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