The atomically precise control over the size, shape and structure of nanographenes (NGs) or introduction heteroatom dopants into their sp2-carbon lattice confer them valuable electronic, optical magnetic properties. Herein, we report on design synthesis a hexabenzocoronene derivative embedded with graphitic nitrogen in its honeycomb lattice, achieved via on-surface assisted cyclodehydrogenation...

The possibility for Au(III) σ-cyclopropyl complexes to undergo ring-opening and give π-allyl was interrogated. transformation first evidenced within (P,C)-cyclometalated complexes, it occurs hours at –50°C. It then generalized other ancillary ligands. With (N,C)-cyclometalated the rearrangement room temperature while proceeds already –80°C with a dicationic (P,N)-chelated complex. Density Funct...

Ghimire, Srijana. Ph.D., Purdue University, December 2014. Synthesis and DNABinding Studies with two Sterically-Friendly Porphyrin Frameworks. Major Professor: David R. McMillin. Peripheral substituents on cationic porphyrins play a significant role during binding with DNA hosts. Possible applications of these systems in photodynamic therapy as well as in anti-bacterial and anti-cancer therapie...

Reaction of BI3 with carbodi-phospho-rane, C(PPh3)2, gives a mixture of the dicationic compounds, methyl-enebis(tri-phenyl-phospho-nium) diiodide di-chloro-methane disolvate, C37H32P22+·2I-·2CH2Cl2 or [Ph3PCH2PPh3]I2·2CH2Cl2 (I), methyl-enebis(tri-phenyl-phospho-nium) bis-(tetra-iodo-borate), C37H32P22+·2BI4- or [Ph3PCH2PPh3](BI4)2 (II). Solvents are the source of the protons at the ylidic C at...

Dicyanofuroxan is a new and interesting high explosive that can be used instead of some classical explosives. The present density functional treatment considers dicyanofuroxan its ring opened dinitroso isomer. has been based on theory at the level UB3LYP/6-311++G(d,p). Within constraints basis set employed results indicated form electronically more stable thermodynamically favored compared to r...