Synthesis, characterization, molecular modeling and applications on complexes of some azine derivatives

Abstract

A new series of 1,2,4-triazine Schiff bases namely: 5,6-diphenyl-1,2,4-triazine-3-yl hydrazine(DHT) and its derivatives,(p-ClBDHT, p-NBDHT,P-HBDHT, p-MBDHT, HBDHT , o-HBDHT, HBzDHT , o-HACBDHT, VBDHT,DHBDHT and Me2NBDHT) & and Co(II), Ni(II), Fe(III), Cu(II), Zn(II) and UO2(II)-complexes of 2-Benzylidene-1-(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazine (HBDHT& o-HBDHT) have been synthesized and characterized by elemental analyses, molar conductance, electronic and FTIR spectral studies, SEM and XRD measurements. The elemental analysis results showed that the complexes are in 1:1 stoichoimetry (except cobalt triazine complex which is in 1:2 stoichiometry). FTIR confirmed that the ligand behaves as monobasic bidentate and tridentate to form mono nuclear complexes via the nitrogen atoms of the triazine ring, azomethine in addition to the hydroxyl group for HBDHT and o-HBDHT, respectively. Octahedral structure are proposed for all complexes except Cu(II) and Zn(II)-complexes suggested as square planar and tetrahedral geometries. Structural parameters of the present compounds were obtained using the density function (DFT) at the B3LYP-6-31G(d) level implemented by the Gaussian 09 program. All the synthesized compounds may attend as potential photoactive provisions as indicated from their distinctive fluorescence. The Stokes-shifted emission spectra were measured for various photoactive molecules in solution. Information is obtained on the molecular acti