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

Authors : Hasan NAZIR, Arda ATAKOL, Emine Kübra İNAL, Nurcan ACAR, Erdal EMİR, Orhan ATAKOL

Pages : 499-510

Doi:10.19113/sdufbed.55586

View : 31 | Download : 14

Publication Date : 2018-08-15

Article Type : Research Paper

Abstract :Two NNN type ligands namely bis-2,6-insert ignore into journalissuearticles values(pyrazol-1-yl); pyridyne insert ignore into journalissuearticles values(pp); and bis-2,6-insert ignore into journalissuearticles values(3,5-dimethyl-pyrazol-1-yl); pyridyne insert ignore into journalissuearticles values(dmpp); were prepared by the use of 2,6-dichloropyridine, pyrazol and 3,5-dimethylpyrazol. Using these ligands with SCN co-ligand two mononuclear Cuinsert ignore into journalissuearticles values(II); complexes were synthesized and characterized. The complexes were investigated by thermogravimetry insert ignore into journalissuearticles values(TG); and differential thermal analysis insert ignore into journalissuearticles values(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 Cuinsert ignore into journalissuearticles values(II); ion, the electron densities of donor atoms of the ligands, natural bond orbital insert ignore into journalissuearticles values(NBO); analysis, the theoretical IR spectra and HOMO-LUMO energy levels computed by the use of DFT/B3LYP methods with 6-311G insert ignore into journalissuearticles values(d); basis set in Gaussian 09 software. These data were employed to enlighten the thermal degradation of the complexes prepared.
Keywords : Thermal kinetic analysis, KAS, OFW, Energetic materials