Monosubstituted Phenylboronic Acids, R-B(OH)₂ (R = C₆H₅, C₆H₄CH₃, C₆H₄NH₂, C₆H₄OH, and C₆H₄F): A Computational Investigation.

ABSTRACT: Phenylboronic acids (PBAs) are an important class of compounds with diverse applications in synthetic, biological, medicinal, and materials chemistry. In this investigation we report structural and thermochemical parameters for several monosubstituted ortho, meta, and para PBAs, R-B(OH)₂ (R = C₆H₅, C₆H₄CH₃, C₆H₄NH₂, C₆H₄OH, and C₆H₄F). Equilibrium geometries of all the PBAs discussed in this article were obtained using second-order Møller-Plesset perturbation theory (MP2) with the Dunning-Woon aug-cc-pVDZ basis set; heats of formation (HOF) were calculated at the Gaussian-3 (G3) level of theory. The endo-exo conformers of

SUBMITTER: Rao NZ 

PROVIDER: S-EPMC5784759 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature