Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2013-10-01

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.

Hakkı Türker Akçay, Rıza Bayrak, Ertan Sahin, Kaan Karaoğlu, Umit Demirbaş

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 114 , 531-40, (2013)

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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, (1)H and (13)C 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. Copyright © 2013 Elsevier B.V. All rights reserved.