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, Hakki; Bayrak, Riza; ŞAHİN, Ertan; KARAOGLU, Kaan; DEMİRBAŞ, ÜMİT

doi:10.1016/j.saa.2013.05.042

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, Scopus)

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
Karadeniz Teknik 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.