Lewis Acid Assisted Brønsted Acid Catalysed Decarbonylation of Isocyanates: A Combined DFT and Experimental Study

An efficient and mild reaction protocol for the decarbonylation of isocyanates has been developed using catalytic amounts of Lewis acidic boranes. The electronic nature (electron withdrawing, electron neutral, and electron donating) and the position of the substituents (ortho/meta/para) bound to isocyanate controls the chain length and composition of the products formed in the reaction. Detailed DFT studies were undertaken to account for the formation of the mono/di-carboxamidation products and benzoxazolone compounds.     

Gold-Catalyzed Annulation of 1,8-Dialkynylnaphthalenes: Synthesis and Photoelectric Properties of Indenophenalene-Based Derivatives

A simple gold-catalyzed annulation of 1,8-dialkynylnaphthalenes utilizing a cationic gold catalyst was developed. Such a peri-position of two alkynyl substituents has not been studied in gold catalysis before. Dependent on the substrate, the reactions either follow a mechanism involving vinyl cation intermediates or involve a dual gold catalysis mechanism which in an initial 6-endo-dig-cyclization generates gold(I) vinylidene intermediates that are able to insert into C−H bonds. Indenophenalene derivatives were obtained in moderate to high yields. In addition, the bidirectional gold-catalyzed annulation of tetraynes provided even larger conjugated π-systems. The optoelectronic properties of the products were also investigated.     

Removal of Copper‐phthalocyanine from Aqueous Solution by Cationically Templated MCM‐41 and MCM‐48 Nanoporous Adsorbents

The effect of cationic template on the adsorption of copper-phthalocyanine-3,4’,4",4"’-tetrasulfonic acid tetra-     

Zinc Chloride Anhydrous as New and Effective Catalyst for Conversion of Ketones and Aldehydes to Corresponding Gem‐dihydroperoxides

Zinc chloride anhydrous has been used as an efficient and new catalyst for conversion of ketones and aldehydes to corresponding gem‐dihydroperoxides by aqueous hydrogen peroxide (30%) in room temperature with excellent yields and notable reaction times.     

The study of thiazole adsorption upon BC2N nanotube: DFT/TD-DFT investigation

Structural Chemistry - Herein, we evaluated the adsorption of thiazole over the surface of BC2N nanotube using PBE and M06-2X functionals and 6-311G** standard basis set. We considered one and two...