P. Ramanna, J. Tonannavar, J. Tonannavar
May 8, 2021
Citations
0
Influential Citations
2
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract 5-Bromoisophthalic acid is a potential organic linker in Hydrogen-bonded Organic Frameworks (HOFs). Its H-bonding properties would be determinants, among others, in optimizing the reversible structural transformations, dissolution and re-crystallization, low densities and high porosity. In the present study, a DFT cyclic dimer model computed at B3LYP/cc-pVDZ level based on inter-molecular –O H•••O bonding has been proposed. The proposed cyclic dimer model fits observed vibrational IR and Raman spectral features. Computed chemical shifts for the protons in 5-Bromoisophthalic acid monomer agree with the experimental 1H NMR values in d6-DMSO which dissociates the cyclic dimer into monomers. In the O H (Acceptor) •••O– (Donor) bonding, NBO, AIM and NCI calculations have provided a satisfactory electronic characterization based on orbital overlaps, electron density and associated topological, non-covalent interaction properties consistent with structural and vibrational analysis.