3-Fluorophenylboronic acid

Abstract

Key indicatorsSingle-crystal X-ray study T = 294 K Mean (C-C) = 0.007 Å R factor = 0.084 wR factor = 0.189 Data-to-parameter ratio = 13.0For details of how these key indicators were automatically derived from the article, see

Experimental (FT-IR, FT-Raman, UV–Vis, 1H and 13CNMR) and computational (density functional theory) studies on 3-bromophenylboronic acid

“…We used the crystal structure of structurally similar phenylboronic acid, 3-fluorophenylboronic acid and 4-bromophenylboronic acid [16,18,20], because of not available in the literature of the 3BrPBA molecule, till now. The geometric parameters are compared with these results [16,18,20].…”

“…Cyrań ski et al [17] analyzed the molecular structures of phenylboronic acid and its dimer using X-ray structural analysis and spectroscopic methods. The crystal structures of 3-fluorophenylboronic acid and 2,4-difluorophenylboronic acid were identified by Wu et al [18] and Rodriguez et al [19], respectively. Shimpi et al [20] reported the crystal structures of 4-chloro-and 4-bromophenylboronic acids and hydrates of 2-and 4-iodophenylboronic acid in two different forms, which were characterized by single-crystal X-ray diffraction methods.…”

DFT, FT‐Raman, FT‐IR and NMR studies of 2‐fluorophenylboronic acid

“…Although the crystal structure of 2fpba has not been reported up till now, almost similar structure of the 3-fluorophenylboronic acid (3fpba) has been studied by x-ray diffraction. [23] All the geometrical parameters are optimized at the critical points and are reported in Table S2 (Supporting Information) together with conformations to compare with the x-ray data of the molecule of 3fpba. The 2fpba molecule has four possible conformations, all-trans, all-cis and mixed trans-cis relative to the B-C bond.…”

“…The calculated ring -B(OH) 2 (C4-B11) bond length in 2fpba molecule is 1.573 A • (ct), 1.589 A • (cc), 1.568 A • (tt) and 1.576 A • (tc). These bond lengths were compared with B-C distances in similar molecular structures (values of 1.579, 1.562 and 1.533 A • for crystals of pentafluorophenylboronic acid, [25] 3-fluorophenylboronic acid [23] and 3-bromophenylboronic acid, [26] respectively).…”

“…A similar treatment is valid for the C-C ring bond lengths for the x-ray structure of a similar molecule. For example, the bond length is observed in the range of 1.372 A • to 1.384 A • for pentaflurophenylboronic acid, [25] 1.365 A • to 1.406 A • for 3-flurophenylboronic acid [23] and 1.367 A • to 1.444 A • for bromophenylboronic acid. [26] As given in Table S2 (Supporting Information) …”