Theoretical investigations on the molecular structure, vibrational spectra, thermodynamics, HOMO-LUMO, NBO analyses and paramagnetic susceptibility properties of p-(p-hydroxyphenoxy)benzoic acid

- FT-IR, FT-Raman spectral investigation of p-(p-hydroxyphenoxy)benzoic acid performed using B3LYP/6-311G(d,p)basis set.
- The HOMO and LUMO energy gap show that charge transfer occurs within the molecule.
- The calculated ESP contour map is confirming an electrophilic and nucleophilic region.
- The variation of paramagnetic susceptibility with temperature has been studied.