Investigation of Thermodynamics Properties of the Complex Crown Ether-Containing N -Salicylidene Aniline Derivatives with Zn: A DFT Study

Zinc is twenty-three of the elements in the earthʼs crust, the second most abundant transitionmetal after iron. Thus, the separation and detection of zinc in wide range of concentrate ions is ofgreat interest [1]. Using of suitable ligand for complex with zinc is important and crown ethers areknown as attractive ligands in separation and extraction of this cation. Herein, we calculated thethermodynamics properties of 15-crown-5 ether-containing N-salicylidene aniline derivatives(Fig. 1) with Zn to study the stability of the Zn-crown complexes. The thermodynamicsproperties calculated at B3LYP/6-31G** for Zn-complexes is calculated and the results showed,the ligand with NO2 substituent exerts more effective on the stability of the complex with Zn.Figure 1: The Structure and atomic numbering of the [Zn(15-Crown-5-X-SAN)] complexes; (X=NO2, OCH3, H)

Keywords:

Thermodynamics Properties , DFT , 15-Crown-5 Ether- Containing N-Salicylidene Aniline Derivatives