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Contents 1. The calculated IR spectra of complexes 1 and 2 at B3LYP/6-31G(d,p) level along with the experimental data S2 2. Computed absorption energy (nm) using different functionals at 6-31+G(d) basis set level for mononuclear zinc complex 1 S3 3. Computed HOMO and LUMO energy level and corresponding energy gaps (Eg=LUMO-HOMO) in eV using different functionals at 6-31+G(d) basis set level for mononuclear zinc complex 1 S3 4. The calculated excitation energies, oscillator strengths anddoi:10.1039/c2ra23116f fatcat:bq45lgf5fjdftf3givrt7bcbta