Synthesis, crystal structure and spectral properties of 2-[(1-Methyl-2-benzimidazolyl)azo]-p-cresol: An experimental and theoretical study

2-[(1-Methyl-2-benzimidazolyl)azo]-p-cresol (HL), containing phenolic-OH function and benzimidazole moiety has been synthesized and characterized. The chemical, electronic structure and photophysical properties have been studied by spectroscopic analysis abetted with DFT and TDDFT calculations. The change in electronic spectra of HL by titration with aq. NaOH is studied and well supported by TDDFT calculations. The molecule forms 2D-supramolecular structure by inter-molecular H-bonding and π-π interactions.