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

Akcay H. T., Bayrak R., ŞAHİN E., Karaoglu K., DEMİRBAŞ Ü.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.114, ss.531-540, 2013 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 114
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.saa.2013.05.042
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.531-540
  • Anahtar Kelimeler: Mg(II) phthalocyanine, Sn(II) phthalocyanine, TD-DFT, Hyperpolarizability, NBO, EXPERIMENTAL FT-IR, AB-INITIO, SUBSTITUTED PHTHALOCYANINES, STRUCTURAL-CHARACTERIZATION, PHOTOCHEMICAL PROPERTIES, ELECTRONIC-STRUCTURE, HOMO-LUMO, DFT, METALLOPHTHALOCYANINES, RAMAN
  • Atatürk Üniversitesi Adresli: Evet

Özet

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