Experimental and theoretical studies of the topological and energy parameters in the crystal of 4,7-di-tert-butyl-2-phenyl-1,3,2-benzodioxaborole

The electron density distribution in the crystal of 4,7-di-tert-butyl-2-phenyl-1,3,2-benzodioxaborole (1) was examined both experimentally and theoretically. According to the theory “Atoms in Molecules”, the B-O bonds are “intermediate” interactions (∇2γ(r) > 0, he(r) < 0), while the B-C(Ph), O-C, and C-C bonds are “shared” (∇2γ(r) < 0, he(r) < 0). The energies of intra- and intermolecular interactions in the crystals were estimated. Compound 1 is inert to oxygen, which agrees with the low HOMO energy (−6.26 eV).