This paper presents Density Functional Theory and Non-Equilibrium Green’s Function based First Principles calculations to explore the sensing property of Adenine and Thymine based hetero-junction chins for Ammonia and Phosphine gas molecules. This modeling and simulation technique plays an important and crucial role in the fast growing semiconductor based nanotechnology field. The hetero-juncti...

BACKGROUND With the phasing out of ozone-depleting substances in accordance with the United Nations Montreal Protocol, phosphine remains as the only economically viable fumigant for widespread use. However the development of high-level resistance in several pest insects threatens the future usage of phosphine; yet research into phosphine resistance mechanisms has been limited due to the potenti...

Cross-conjugated bifunctional species including a phosphine, phosphine oxide, phosphine sulfide, phosphonium salt, phosphorus ylide and a gold(I) phosphine complex have been prepared. The photophysical characteristics of the series of compounds have been determined experimentally and are discussed/compared with simpler analogues lacking cross-conjugated branches and rationalized on the basis of...

A series of ruthenium olefin metathesis catalysts of the general structure (H(2)IMes)(PR(3))(Cl)(2)Ru=CHPh (H(2)IMes = 1,3-dimesityl-4,5-dihydroimidazol-2-ylidene) have been prepared; these complexes are readily accessible in two steps from commercially available (H(2)IMes)(PCy(3))(Cl)(2)Ru=CHPh. Their phosphine dissociation rate constants (k(1)), relative rates of phosphine reassociation, and ...

A variety of phosphine oxides and sulfides can be efficiently converted directly to the corresponding phosphine boranes using oxalyl chloride followed by sodium borohydride. Optically active P-stereogenic phosphine oxides can be converted stereospecifically to phosphine boranes with inversion of configuration by treatment with Meerwein's salt followed by sodium borohydride.

A series of Type I photoinitiators (PIs) based on a nitrocarbazole scaffold are developed and examined for the first time as visible light photopolymerization. Three oxime esters (OXE-M, OXE-V, OXE-P) varying by terminal groups (acetyl, acryloyl benzoyl) attached via ester group originally prepared. As result this, three PIs exhibit excellent photoinitiation abilities in presence acrylate monom...

Enantioselective hydrogenation of quinoline derivatives catalyzed by phosphine-free chiral cationic Cp*Ir(OTf)(CF 3TsDPEN) complex (CF 3TsDPEN = N-(p-trifluoromethylbenzenesulfonyl)-1,2-diphenylethylene-diamine) afforded the 1,2,3,4-tetrahydroquinoline derivatives in up to 99% ee. The reaction could be carried out with a substrate-to-catalyst molar ratio as high as 1000 in undegassed methanol a...

A bidentate iridium NHC-phosphine complex has been developed and applied to the N-monoalkylation of aromatic amines with a wide range of primary alcohols and to the N-heterocyclization of amino alcohols. This reaction resulted in high isolated product yields, even at room temperature and under solvent-free conditions.

The utilization of perfluoro-tagged palladium nanoparticles immobilized on fluorous silica gel through fluorous-fluorous interactions (Pd(np)-/FSG) or linked to silica gel by covalent bonds (Pd(np)-) in the alkynylation of terminal alkynes with aryl halides under aerobic, copper- and phosphine-free conditions in water, and their recovery and re-utilization, is described.