5-Fluoroisophthalic acid

Abstract

In the crystal structure of the title compound, C8H5FO4, the complete molecule is generated by crystallographic twofold symmetry with two C atoms and the F atom lying on the axis. The mol­ecule is almost planar with the carboxyl group twisted with respect to the mean plane of the benzene ring by a dihedral angle of 2.01 (1)°. In the crystal, inter­molecular O—H⋯O hydrogen bonds and C—H⋯F inter­actions connect the mol­ecules into a two-dimensional supra­molecular array.

Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid

“…S6). To the best of our knowledge, there appears to be no crystal structure data for CA in the literature; therefore, it is not untenable to compare the main geometrical parameters of the two −COOH groups in the monomer and dimer species (see Table 3 and Table S5) with the crystal structure data of Isophthalic acid, 5-Fluoroisophthalic acid and Meconic acid [24, 25, 26, 56]. From Table S5, one can see that the bond lengths and angles of the two −COOH groups have shown attendant changes due to the H-bonding.…”

“…The structural studies by R. Alcala et al , J.L. Derissen and by M. He et al on Isophthalic acid and 5-Fluoroisophthalic acid also support the ordered cyclic structures stabilized by double O−H∙∙∙O bonds between two carboxylic groups [24, 25, 26].…”

Intermolecular Interactions in Liquid Propionic Acid and Its Solutions: Raman and DFT Study

“…In this study, we will investi-gate the effect of solvents such as CCl 4 , acetonitrile, and water on the polarized and unpolarized Raman spectra of liquid propionic acid. The C=O stretching vibration was chosen for such studies, since it is rather isolated from other vibrational modes [25,26]. Quantum-chemical calculations were performed at the B3LYP/6-311++G(d,p) level using the DFT approach to investigate the mechanism of intermolecular interactions and the formation of molecular complexes in pure propionic acid and its different solutions.…”