engleski

Ab Initio MO and DFT Study of syn-Sesquinorbornatrienyl Dication and its Isoelectronic Boron Analogue

The structure of dication 3, derived by replacement of the CH2 bridges in syn-sesquinorbornatriene (5) by the +CH groups and its isoelectronic boron analogue 4 were investigated using ab initio MP2/6-31G* and density functional B3LYP/6-31G* methods. Three energy minima were found in both species, all of them exhibiting strong bishomoaromatic interaction of the electron deficient bridges with either central or peripheral double bond(s). The calculated 13C and 11B chemical shifts support this conclusion.

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nije evidentirano