The Estimation of Stability and Growth of F.C.C. Iron Nanocluster Containing the Impurity Atoms

The energy of the isolated iron nanocluster is calculated by molecular mechanics method using Lennard-Jones potential depending on the position of impurities, i.e., interstitial carbon atom and substitutional nickel atom.Методом молекулярной механики с использованием потенциала Леннард-Джонса рассчитана энергия изолированного нанокластера железа в зависимости от положения внедрённого атома углерода и замещённого атома никеля.Методою молекулярної механіки з використанням потенціялу Леннард-Джонса розраховано енергію ізольованого нанокластера заліза в залежності від положення атома Карбону як атома втілення та атома Ніклю як атома заміщення

Gold(I)-Catalyzed Coupling Reactions for the Synthesis of Diverse Small Molecules Using the Build/Couple/Pair Strategy

The build/couple/pair strategy has yielded small molecules with stereochemical and skeletal diversity by using short reaction sequences. Subsequent screening has shown that these compounds can achieve biological tasks considered challenging if not impossible (‘undruggable’) for small molecules. We have developed gold(I)-catalyzed cascade reactions of easily prepared propargyl propiolates as a means to achieve effective intermolecular coupling reactions for this strategy. Sequential alkyne activation of propargyl propiolates by a cationic gold(I) catalyst yields an oxocarbenium ion that we previously showed is trapped by C-based nucleophiles at an extrannular site to yield α-pyrones. Here, we report O-based nucleophiles react by ring opening to afford a novel polyfunctional product. In addition, by coupling suitable building blocks, we subsequently performed intramolecular pairing reactions that yield diverse and complex skeletons. These pairing reactions include one based on a novel aza-Wittig-6π-electrocyclization sequence and others based on ring-closing metathesis reactions.Chemistry and Chemical Biolog