شماره ركورد كنفرانس :
4719
عنوان مقاله :
Investigation of Thermodynamics Properties of the Complex Crown Ether-Containing N -Salicylidene Aniline Derivatives with Zn: A DFT Study
پديدآورندگان :
Baghmofrad Ebtesam 2924@gmail.com Faculty of Chemistry, Shahrood University Technology, Shahrood, Iran; Fax; 23-32395441; Tel;23-32395441; E-mail; ebtesam , Moosavi-Tekyeh Zainab 2924@gmail.com Faculty of Chemistry, Shahrood University Technology, Shahrood, Iran; Fax: 23-32395441; Tel;23-32395441; E-mail; ebtesam , Moosavi-Baigi Fatemeh moosavibaigi@um.ac.ir Faculty of Chemistry, Ferdowsi University of Mashhad, Mashhad, Iran; Fax: - ; Tel: 51-18806059; E-mail: , Mahdavifar Zabiholah zb.nojini@gmail.com Faculty of Chemistry, Shahid Chamran University of Ahvaz, Ahwaz, Iran; Fax: - ;Tel:61-33331042; E-mail:
كليدواژه :
Thermodynamics Properties , DFT , 15 , Crown , 5 Ether , Containing N , Salicylidene Aniline Derivatives
عنوان كنفرانس :
بيست و يكمين كنفرانس ملي شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
Zinc is twenty-three of the elements in the earthʼs crust, the second most abundant transition metal after iron. Thus, the separation and detection of zinc in wide range of concentrate ions is of great interest [1]. Using of suitable ligand for complex with zinc is important and crown ethers are known as attractive ligands in separation and extraction of this cation. Herein, we calculated the thermodynamics 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 thermodynamics properties 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)
