Synthesis, characterization, and DFT calculation of a Pd(II) Schiff base complex

Alireza AKBARI; Zahra ALINIA

doi:https://doi.org/10.3906/kim-1207-74

Makale detayları

Synthesis, characterization, and DFT calculation of a Pd(II) Schiff base complex

Yazarlar:

Alireza AKBARI | Zahra ALINIA

Yayıncı:

TUBITAK

Ana Başlıklar:

Kimya ve ilgili bilimler

Dergi:

Turkish Journal of Chemistry 2013 Vol.37 Issue 6, pp.867-878

Belge Tipi:

Makale

Yayın Tarihi:

5/2013

Belge Dili:

İngilizce

Document ID (Org No.):

2000727275

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

DOI:

https://doi.org/10.3906/kim-1207-74

Özet:

 

The 4-((E)-(2-((E)-2, 4-dihydroxybenzylideneamino) ethylimino) methyl)  benzene-1,3-diol tetradentate ligand, H2L, reacted with PdCl2 to  produce the related complex. The complex was characterized by elemental  analysis, infrared and electronic spectroscopy, thermogravimetric study, and  molar conductance. Furthermore, the fully optimized geometries were  calculated using the ADF 2009.01 package. Comparison between the calculated  and experimental results covering molecular structures, assignment of  fundamental vibrational modes, and thermodynamic properties were  investigated. The optimized molecular geometries were compared with the  experimental data obtained from X-ray data of a similar complex, which  indicated that the theoretical results agree with the corresponding  experimental values. The UV-Vis spectrum of the compound was also recorded  and some properties, such as HOMO and LUMO energies and lmax,  were determined using DFT (PW91) method. The absorption wavelengths were  compared with the experimental data.

 

The 4-((E)-(2-((E)-2, 4-dihydroxybenzylideneamino) ethylimino) methyl)  benzene-1,3-diol tetradentate ligand, H2L, reacted with PdCl2 to  produce the related complex. The complex was characterized by elemental  analysis, infrared and electronic spectroscopy, thermogravimetric study, and  molar conductance. Furthermore, the fully optimized geometries were  calculated using the ADF 2009.01 package. Comparison between the calculated  and experimental results covering molecular structures, assignment of  fundamental vibrational modes, and thermodynamic properties were  investigated. The optimized molecular geometries were compared with the  experimental data obtained from X-ray data of a similar complex, which  indicated that the theoretical results agree with the corresponding  experimental values. The UV-Vis spectrum of the compound was also recorded  and some properties, such as HOMO and LUMO energies and lmax,  were determined using DFT (PW91) method. The absorption wavelengths were  compared with the experimental data.

Makale detayları

Synthesis, characterization, and DFT calculation of a Pd(II) Schiff base complex

Yazarlar: Alireza AKBARI | Zahra ALINIA

Yayıncı: TUBITAK

Ana Başlıklar: Kimya ve ilgili bilimler

Dergi: Turkish Journal of Chemistry 2013 Vol.37 Issue 6, pp.867-878

Belge Tipi: Makale

Yayın Tarihi: 5/2013

Belge Dili: İngilizce

Document ID (Org No.): 2000727275

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

DOI: https://doi.org/10.3906/kim-1207-74

Sayı

Yazarlar:

Alireza AKBARI | Zahra ALINIA

Yayıncı:

TUBITAK

Ana Başlıklar:

Kimya ve ilgili bilimler

Dergi:

Turkish Journal of Chemistry 2013 Vol.37 Issue 6, pp.867-878

Belge Tipi:

Makale

Yayın Tarihi:

5/2013

Belge Dili:

İngilizce

Document ID (Org No.):

2000727275

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

DOI:

https://doi.org/10.3906/kim-1207-74