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 Turker; Bayrak, Riza; Şahin, Ertan; Karaoglu, Kaan; DEMİRBAŞ, ÜMİT

doi:10.1016/j.saa.2013.05.042

Makale Tam Makale Uluslararası 2013

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

Hakki Turker Akcay, Riza Bayrak, Ertan Şahin, Kaan Karaoglu, ÜMİT DEMİRBAŞ

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy Cilt 114 · ss. 531–540 · 01.10.2013

DOI ile aç

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.

Anahtar kelimeler

Raman DFT 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 METALLOPHTHALOCYANINES

Atıf için künye

Akcay, H. T., Bayrak, R., Şahin, E., Karaoglu, K., & DEMİRBAŞ, Ü. (2013). 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. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 114, 531–540. https://doi.org/10.1016/j.saa.2013.05.042

BibTeX

@article{akcay2013-66671,
  author = {Akcay, Hakki Turker and Bayrak, Riza and Şahin, Ertan and Karaoglu, Kaan and DEMİRBAŞ, ÜMİT},
  title = {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},
  journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
  year = {2013},
  volume = {114},
  pages = {531--540},
  issn = {1386-1425},
  doi = {10.1016/j.saa.2013.05.042},
  url = {https://akademik.atauni.edu.tr/yayinlar/66671-experimental-and-computational-studies-on-4-35-dimethyl-1h-pyrazol-1}
}