نتایج جستجو برای: bimolecular reactions
تعداد نتایج: 167853 فیلتر نتایج به سال:
From the accumulated results of several research groups over the last 25 years, it is clear that photoinduced electron-transfer reactions have significantly broadened the scope of organic photochemistry.1 The fundamental mechanistic principle is that when quenching of an excited state via electron transfer is sufficiently exothermic, the reaction occurs at or close to the diffusion-controlled l...
This paper discusses the technology of extracting the chemical knowledge from the structured electronic sources, problem-oriented systems of science data analytics, and methods of science data analysis. Application of the feed-forward artificial neural network for predicting the reactivity of a compound (the classical potential barrier) in reactions of hydrocarbons with hydrogen atom in solutio...
We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The ...
The reactions between 1,3-dialkynes and ammonia derivatives (such as hydrazine and hydroxylamine) for the formation of five-membered N-heterocycles (i.e. 3,5-disubstituted pyrazole and 3,5-disubstituted isoxazole) have been investigated using the density functional theory (DFT) method. The calculated results indicate that the favorable mechanism of this kind of reaction generally contains four ...
The Diels-Alder reaction is a cornerstone in organic synthesis, forming two carbon-carbon bonds and up to four new stereogenic centers in one step. No naturally occurring enzymes have been shown to catalyze bimolecular Diels-Alder reactions. We describe the de novo computational design and experimental characterization of enzymes catalyzing a bimolecular Diels-Alder reaction with high stereosel...
Molecular collisions in the quantum regime represent a new opportunity to explore chemical reactions. Recently, atom-exchange reactions were observed in a trapped ultracold gas of KRb molecules. In an external electric field, these polar molecules can easily be oriented and the exothermic and barrierless bimolecular reactions, KRb + KRb → K2 + Rb2, occur at a rate that rises steeply with increa...
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