A Comparison of the Structure and Bonding in the Aliphatic Boronic R-B(OH)₂ and Borinic R-BH(OH) acids (R=H; NH₂, OH, and F): A Computational Investigation.

ABSTRACT: Boronic acids, R-B(OH)₂, play an important role in synthetic, biological, medicinal, and materials chemistry. This investigation compares the structure and bonding surrounding the boron atoms in the simple aliphatic boronic acids, R-B(OH)₂ (R = H; NH₂, OH, and F) and the analogous borinic acids, R-BH(OH). Geometry optimizations were performed using second-order Møller-Plesset perturbation theory (MP2) with the Dunning-Woon aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets; single-point CCSD(FC)/aug-cc-pVTZ//MP2(FC)/aug-cc-pVTZ level calculations were used to generate a QCI density for Natural Bond Orbital analyses of the bonding. The optimized boron-oxygen bond lengths for the X-B-O_t-H trans-branch of the endo-exo form of the boro

SUBMITTER: Rao NZ 

PROVIDER: S-EPMC5967406 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature