Renewable Aromatics from Tree-Borne Oils over Zeolite Catalysts Promoted by Transition Metals.

Despite the ever-growing demand for benzene-toluene-xylene (BTX), the alternative route of production from tree-borne oils is rarely investigated and poorly understood. Here, we have synthesized a Zn-loaded Y-zeolite catalyst for the continuous production of bio-BTX from tree-borne oils (nonedible seed oil), e.g.

Theoretical Studies of the Zeolite-Y Encapsulated Chlorine-Substituted Copper(II)phthalocyanine Complex on the Formation Glycidol from Allyl Alcohol.

Density functional theory (DFT) used to study the encapsulation of copper(II)phthalocyanine and chlorine-substituted copper(II)phthalocyanine to a zeolite-Y framework. Changes occurring in the redox properties, as well as the red shift of the time-dependent DFT (TD-DFT) spectra, point out the influence of encapsulation on the geometric parameters of the complexes. Also, the TD-DFT calculations show good agreement with the energy changes occurred in the highest occupied molecular orbital and lowest unoccupied molecular orbital.

Influence of Different Zeolite Frameworks on the Geometry of Platinum(II)tetraammine Complex.

The structural changes in the guest platinum(II)tetraammine complex due to the steric and electronic interactions with the host zeolite frameworks LTL, MWW, and Y have been investigated using density functional theory calculations. It is observed that the square planar geometry of platinum(II)tetraammine complex has been distorted to nonplanar geometry when encapsulated in supercages of zeolite framework. The distortion is found to be higher in LTL than that in Y and MWW frameworks, without affecting the nature of the zeolite framework.