Loading...
Search for:
supercages
0.009 seconds
DFT and experimental study of the host-guest interactions effect on the structure, properties, and electro-catalytic activities of N 2O 2-Ni(II) schiff-base complexes incorporated into zeolite
, Article Journal of Physical Chemistry C ; Volume 116, Issue 34 , 2012 , Pages 18518-18532 ; 19327447 (ISSN) ; Rashvand Avei, M ; Khakali, M ; Gobal, F ; Rayati, S ; Mahjani, M. G ; Sharif University of Technology
2012
Abstract
Ni II-(N,N′-bis(2,4-dihydroxyacetophenone)-2, 2-dimethylpropandiimine (Ni II{salnptn(4-OH) 2}) complex has been encapsulated within the supercage of zeolite-NaY by reacting Ni 2+-exchanged NaY with the flexible Schiff-base ligand that diffuses into the cavities. The encapsulated complex is characterized by EDX, scanning electron microscopy, powder X-ray diffraction, FT-IR, and cyclic voltammetry studies. Density functional calculation is being carried out on both the free nickel Schiff-base complex and that encapsulated in NaY zeolite to investigate changes in structural parameters, energies of the HOMO and LUMO, and absolute hardness and softness. Electrochemical properties of the NaY...