ABSTRACT
A potential organic linker- 9,10-Anthracenedicarboxylic acid in Hydrogen bonded organic frameworks (HOFs) has been simulated –O─H•••O bonded dimer structure at B3LYP\6-311++G(d,p) level. The proposed dimer structure shows local centre of inversion confirmed by solid-phase IR and Raman spectra that exists in mutually exclusive bands. Experimental IR shows –O─H•••O characteristic signature medium intense bands are down/red-shifted ~ 450 cm-1. Supported solution-phase 1 H NMR spectra recorded in d6-DMSO solvent and –H•••O δ correlated to dimer structure. –O─H•••O bonded pentamer energies: Stabilization energy (E(2)), Interaction energy (EHB) and Binding energy are carried out by NBO, AIM and NCI analysis have provided a satisfactory electronic properties. And these are well consistent with structural and vibrational analysis.
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