Experimental charge density and topological properties of 3-(tert-butyloxycarbonylamino)bicyclo[1.1.1]pentanecarboxylic acid

Abstract

The experimental charge density of a bicyclo[1.1.1]pentane cage derivative has been determined by X-ray diffraction at 110 K using conventional MoKα radiation and the CCD-area detection technique. A topological analysis using the AIM formalism yields quantitative bond topological descriptors on all covalent bonds, allowing an estimate of the corresponding bond strengths. The absence of a bond critical point between the bridgehead nuclei was confirmed; instead, a (3,+3) cage critical point r_c was localized with ρ(r_c) = 0.68(2) e Å⁻³, in close agreement with earlier theoretical calculations.