The chemical reactivity of atomic boron, B(Pj), with inorganic and organic molecules is a fascinating subject of research from the experimental1-35 and theoretical viewpoints.29,30,36-46 Atomic boron resides in the same row as carbon, nitrogen, and oxygen.47 Although the reaction dynamics and kinetics of the latter elements (C, N, O) have been studied in depth,48-53 an investigation of elementa...

Outline

We present a new practical computational methodology for predicting thermal rate constants of reactions involving large molecules or a large number of elementary reactions in the same class. This methodology combines the integrated molecular orbital1molecular orbital ~IMOMO! approach with our recently proposed reaction class models for tunneling. With the new methodology, we show that it is pos...

in this work the effect of the accuracy of a fae detonation modeling on the generated blast wave is investigated. first, a one-dimensional numerical simulation with a reduced chemical kinetics of c2h2-o2-ar, involving 25 elementary reactions, is used as the base model. the properties of the blast calculated with this model is compared with those of simpler models, the similarity solution of tay...

We present herein a new and efficient four-component synthesis of isoxazol-5(2H)-ones involving ring closing/Knoevenagel condensation/Michael addition sequential reactions.