Synthesis, characterization and investigation of the spectroscopic properties of novel peripherally 2,3,5-trimethylphenoxy substituted Cu and Co phthalocyanines, the computational and experimental studies of the 4-(2,3,5-trimethylphenoxy)phthalonitrile

Authors : Nesuhi AKDEMİR

Pages : 683-706

Doi:10.18596/jotcsa.287303

View : 7 | Download : 4

Publication Date : 2017-01-08

Article Type : Research Paper

Abstract :4-insert ignore into journalissuearticles values(2,3,5-trimethylphenoxy);phthalonitrile insert ignore into journalissuearticles values( 3 ); was firstly prepared via aromatic nucleophilic substitution reaction and characterized by FT-IR, mass spectrometry, 1 H and 13 C NMR techniques. The molecular structure of the compound insert ignore into journalissuearticles values( 3 ); was optimized using Density Functional Theory insert ignore into journalissuearticles values(DFT/B3LYP); method with 6-311Ginsert ignore into journalissuearticles values(d,p); basis set in the ground state. The molecular geometric parameters which were obtained by X-ray single crystal diffraction method and the spectral results were compared with computed bond lengths and angles, vibrational frequencies and 1 H, 13 C NMR chemical shifts values of the compound insert ignore into journalissuearticles values( 3 );. Also, Cuinsert ignore into journalissuearticles values(II); and Coinsert ignore into journalissuearticles values(II); phthalocyanines were synthesized by the treatment of dinitrile derivative with anhydrous CuCl 2 or CoCl 2 under N 2 atmosphere in dry n-pentanol at 140 o C. The new compounds have been determined by elemental analysis, FT-IR and electronic absorption. The UV-Vis spectra of the Cuinsert ignore into journalissuearticles values(II); and Coinsert ignore into journalissuearticles values(II); phthalocyanines were recorded with different concentration in THF and also with different solvents as DMF, DMSO, DCM, CHCl 3 , toluene.
Keywords : Phthalocyanines, phthalonitrile, 2, 3, 5 trimethylphenol, DFT