پديدآورندگان :
Ebrahimpour-Malamir Fatemeh f.ebrahimpour90@yahoo.com Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, Vanak, Tehran, Iran; , Hosseinnejad Tayebeh Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, Vanak, Tehran, Iran , Heravi Majid M Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, Vanak, Tehran, Iran
كليدواژه :
Computational chemistry , Method of density functional theory , Quantum theory of atoms in molecules , Click reaction , Cu , SMI catalyzed
چكيده فارسي :
We have investigated computationally the immobilization of copper naoparticles on poly(styrene-co-maleic anhydride) (SMA) modified by 4-amino-2-methyl-10h-thiene [2,3-b][1,5] benzodiazepine on as coordinating agent. In this respect, we have designed effective computational models for CuI/modified SMA with different active coordinating sites. We have also analyzed topologically the calculated electron density functions in the aforementioned complexes via density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) approaches
