LAUSR

Abstract The manuscript presents the synthesis and detailed spectral calculations of a new azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3-methyl-3H-imidazole (HMAI) and its further characterisations using different quantum mechanical and molecular modelling tools. The molecule was optimised using density functional theory formalism with D3LYP functional and 6–311++G (5D, 7 F) basis set. The computationally simulated and scaled IR and Raman spectra were compared with experimentally obtained spectral data, followed by detailed frequency assignments. Natural bond orbital (NBO) studies were used to analyse the various intramolecular hyperconjugative interactions. We are delighted to report that the molecule under study is an excellent material to be used as a non-linear optically active material from the hyperpolarizability studies and can be used an effective photosensitiser in dye sensitised solar cells (DSSC) from the light-harvesting efficiency (LHE) studies. Molecular docking studies indicate that this is an ideal molecule to be developed as a potential anti-hypertensive agent.