Theoretical studies of optoelectronic, magnetization and heat transport properties of conductive metal adatoms adsorbed on edge chlorinated nanographenes.

The electronic structures, magnetization and quantum transport properties of edge chlorinated nanographenes (Cl NGRs) (C1-C3) functionalized with conductive metal adatoms (Al, Au and Cu) has been investigated by means of density functional theory (DFT) with periodic boundary conditions and plane wave basis functions. The adsorption energy results depict weak chemisorption and strong physisorption for Au adsorption for C1, while C2 and C3 show strong chemisorption towards the studied metals. The role of dispersion forces has also been studied with an empirical classical model.

[4 + 2] Benzannulation of 3-Alkenylpyrroles/Thiophenes with Propargylic Alcohols: Access to Substituted Indoles, Benzothiophenes, and Aza[5]helicenes.

An efficient and practical one-pot [4 + 2] benzannulation method to produce highly substituted indoles and 1-benzothiophenes via sequential acid-catalyzed propargylation/base-mediated cycloisomerization reactions has been developed. This method allows access to differently substituted (mainly on phenyl ring) indoles and 1-benzothiophenes from the reaction of 3-alkenylpyrroles/-thiophenes as C4 synthons with 1-aryl/1-heteroaryl propargylic alcohols as C2 synthons. Interestingly, dialkynyl substrates can undergo tandem benzannulations to give substituted aza[5]helicenes in 82-83% yield.