AN OXOVANADIUM(IV)-CONTAINING N2O2 CHELATE COMPLEX CRYSTAL STRUCTURE DETERMINATION AND DFT

Authors : Berat İLHAN CEYLAN

Pages : 393-402

Doi:10.18596/jotcsa.33245

View : 5 | Download : 2

Publication Date : 2017-01-08

Article Type : Research Paper

Abstract :A stable oxovanadiuminsert ignore into journalissuearticles values(IV); complex was obtained by template condensation of 2-hydroxynaphthaldehyde S-methylthiosemicarbazone and salicylaldehyde in the presence of VOSO 4 . The structure of  VOinsert ignore into journalissuearticles values(II); centered metal complex was confirmed  by elemental analysis and was characterized by single crystal X-ray diffraction technique and density functional theory insert ignore into journalissuearticles values(DFT/B3LYP); LANL2DZ compared with experimental data. The complex crystal is in the form of dark green-colored small sticks. The experimental data of the monoclinic crystalline structure which belonging P1 21/n1 space group was compared to those obtained with DFT-B3LYP-LANDL2DZ. It was seen that experimental and theoretical values are in a good agreement. 
Keywords : Oxovanadium IV, complexes, thiosemicarbazones, template reaction, crystal structure, DFT