Tayebeh Hosseinnejad - Department of Chemistry, Faculty of Science, Alzahra University, Vanak, Tehran, Iran
Saeed Dehghanpour - Department of Chemistry, Faculty of Science, Alzahra University, Vanak, Tehran, Iran
Atyeh Hosseinjani - Department of Chemistry, Faculty of Science, Alzahra University, Vanak, Tehran, Iran

In the present research, the complexation of zinc cation with functionalized N,N΄-bissalicylidene phenylenediimine dianion (salphen) Schiff baseligand in the gas and solution phases has beeninvestigated via Density Functional Theory (DFT) method in combination with Quantum Theory ofAtoms in Molecules (QTAIM) analysis. In thiscontent, we have calculated thermochemical properties and some electronic features of complexation process to analyze the substituent effect on the strength and nature of zinc-salphen interactions