Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate

Hasan Nazır; Arda Atakol; Emine Kübra İnal; Nurcan Acar; Erdal Emir; Orhan Atakol

doi:10.19113/sdufbed.55586

Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate

Öz

Two NNN type ligands namely bis-2,6-(pyrazol-1-yl) pyridyne (pp) and bis-2,6-(3,5-dimethyl-pyrazol-1-yl) pyridyne (dmpp) were prepared by the use of 2,6-dichloropyridine, pyrazol and 3,5-dimethylpyrazol. Using these ligands with SCN co-ligand two mononuclear Cu(II) complexes were synthesized and characterized. The complexes were investigated by thermogravimetry (TG) and differential thermal analysis (DTA) and subjected to isothermal and nonisothermal kinetic analyses. TG and DTA results indicated that the complexes showed two distinctive degradation steps and the NNN type ligand was removed from the structure at temperatures above 300 °C. The activation energies of these complexes and same thermodynamic parameters of these thermal reactions have been calculated. The situation of d orbitals of Cu(II) ion, the electron densities of donor atoms of the ligands, natural bond orbital (NBO) analysis, the theoretical IR spectra and HOMO-LUMO energy levels computed by the use of DFT/B3LYP methods with 6-311G (d) basis set in Gaussian 09 software. These data were employed to enlighten the thermal degradation of the complexes prepared.

Anahtar Kelimeler

Thermal kinetic analysis,KAS; OFW; Energetic materials

Kaynakça

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Ayrıntılar

Birincil Dil

Türkçe

Konular

-

Bölüm

-

Yazarlar

Hasan Nazır

Arda Atakol Bu kişi benim

Emine Kübra İnal

Nurcan Acar

Erdal Emir Bu kişi benim

Orhan Atakol

Yayımlanma Tarihi

15 Ağustos 2018

Gönderilme Tarihi

11 Mart 2018

Kabul Tarihi

-

Yayımlandığı Sayı

Yıl 2018 Cilt: 22 Sayı: 2

DOI

https://doi.org/10.19113/sdufbed.55586

IZ

https://izlik.org/JA54NU42UM

Kaynak Göster

RIS / Bibtex

APA

Nazır, H., Atakol, A., İnal, E. K., Acar, N., Emir, E., & Atakol, O. (2018). Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 22(2), 499-510. https://doi.org/10.19113/sdufbed.55586

AMA

1.Nazır H, Atakol A, İnal EK, Acar N, Emir E, Atakol O. Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate. Süleyman Demirel Üniv. Fen Bilim. Enst. Derg. 2018;22(2):499-510. doi:10.19113/sdufbed.55586

Chicago

Nazır, Hasan, Arda Atakol, Emine Kübra İnal, Nurcan Acar, Erdal Emir, ve Orhan Atakol. 2018. “Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 22 (2): 499-510. https://doi.org/10.19113/sdufbed.55586.

EndNote

Nazır H, Atakol A, İnal EK, Acar N, Emir E, Atakol O (01 Ağustos 2018) Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 22 2 499–510.

IEEE

[1]H. Nazır, A. Atakol, E. K. İnal, N. Acar, E. Emir, ve O. Atakol, “Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate”, Süleyman Demirel Üniv. Fen Bilim. Enst. Derg., c. 22, sy 2, ss. 499–510, Ağu. 2018, doi: 10.19113/sdufbed.55586.

ISNAD

Nazır, Hasan - Atakol, Arda - İnal, Emine Kübra - Acar, Nurcan - Emir, Erdal - Atakol, Orhan. “Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 22/2 (01 Ağustos 2018): 499-510. https://doi.org/10.19113/sdufbed.55586.

JAMA

1.Nazır H, Atakol A, İnal EK, Acar N, Emir E, Atakol O. Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate. Süleyman Demirel Üniv. Fen Bilim. Enst. Derg. 2018;22:499–510.

MLA

Nazır, Hasan, vd. “Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, c. 22, sy 2, Ağustos 2018, ss. 499-10, doi:10.19113/sdufbed.55586.

Vancouver

1.Hasan Nazır, Arda Atakol, Emine Kübra İnal, Nurcan Acar, Erdal Emir, Orhan Atakol. Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate. Süleyman Demirel Üniv. Fen Bilim. Enst. Derg. 01 Ağustos 2018;22(2):499-510. doi:10.19113/sdufbed.55586