Experimental and computational studies on 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]phthalonitrile and synthesis and spectroscopic characterization of its novel phthalocyanine magnesium(II) and tin(II) metal complexes

•The determination of crystallographic parameters of the title compound.•Comparing with the computational and experimental data of the title compound.•The computational study of the NBO analysis and hyperpolarizability of the title compound.•The synthesis of novel Sn(II) and Mg(II) phthalocyanines.•The determination of aggregation properties of the novel Pcs.

The molecular structure of the substituted phthalonitrile was analyzed crystallographically and compared with optimized geometric structure. The structural properties of the compound such as energy, vibrational frequency, ground state transitions, 1H and 13C NMR chemical shifts, NBO analysis and hyperpolarizability were computed by DFT (Density Functional Theory) method and compared with experimental results. The novel Mg(II) and Sn(II) phthalocyanines synthesized from the substituted phthalonitrile and their aggregation behaviors were investigated in different solvents and at different concentrations in DMSO.

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