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

Abstract

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 hyper-polarizability 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. © 2013 Elsevier B.V. All rights reserved.