An Insight into the Reversible Dissociation and Chemical Reactivity of a Sterically Encumbered Diphosphane

2012 ◽  
Vol 2012 (25) ◽  
pp. 3989-3994 ◽  
Author(s):  
Daniela Förster ◽  
Herbert Dilger ◽  
Fabian Ehret ◽  
Martin Nieger ◽  
Dietrich Gudat
2012 ◽  
Vol 2012 (25) ◽  
pp. n/a-n/a
Author(s):  
Daniela Förster ◽  
Herbert Dilger ◽  
Fabian Ehret ◽  
Martin Nieger ◽  
Dietrich Gudat

2018 ◽  
Author(s):  
Connor W. Coley ◽  
Wengong Jin ◽  
Luke Rogers ◽  
Timothy F. Jamison ◽  
Tommi S Jaakkola ◽  
...  

We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s). The prediction task is factored into two stages comparable to manual expert approaches: considering possible sites of reactivity and evaluating their relative likelihoods. By training on hundreds of thousands of reaction precedents covering a broad range of reaction types from the patent literature, the neural model makes informed predictions of chemical reactivity. The model predicts the major product correctly over 85% of the time requiring around 100 ms per example, a significantly higher accuracy than achieved by previous machine learning approaches, and performs on par with expert chemists with years of formal training. We gain additional insight into predictions via the design of the neural model, revealing an understanding of chemistry qualitatively consistent with manual approaches.


1979 ◽  
Vol 44 (5) ◽  
pp. 1423-1433 ◽  
Author(s):  
Dušan Ilavský ◽  
Jiří Krechl ◽  
Petr Trška ◽  
Josef Kuthan

Six compounds RO(H)C=C(X)CN with R = CH3 or C2H5 and X = CO2CH3, CO2C2H5 or CN are characterized by some spectral data (IR, UV, 1H NMR - solvent effect). The PMR spectra did not confirm the presence of two geometrical isomers. Employing the quantum chemical calculations of the substance with R = CH3 and X = CO2CH3 based on EHT, PPP, HMO and CNDO/2, the geometrical isomerism is discussed in relation to the experimental dipole moments. The HMO indices of chemical reactivity agree with our present synthetic insight into nucleophilic substitution of the derivatives under study.


2016 ◽  
Vol 18 (26) ◽  
pp. 17495-17505 ◽  
Author(s):  
Baoyin Li ◽  
Taijun He ◽  
Zaoming Wang ◽  
Zheng Cheng ◽  
Yang Liu ◽  
...  

An insight into the dependence of chemical reactivity of fluorinated graphene on its structural characteristics is undertaken.


1988 ◽  
Vol 1 (6) ◽  
pp. 359-362 ◽  
Author(s):  
J. Milton Harris ◽  
M. R. Sedaghat-Herati ◽  
Samuel P. McManus ◽  
M. H. Abraham

Author(s):  
Robin Findlay Hendry

Chemical substances such as gold and water provide paradigm examples of natural kinds: They are so central to philosophical discussions on the topic that they often provide the grounds for quite general philosophical claims—in particular that natural kinds must be hierarchical, discrete, and independent of interests. In this chapter I will argue that chemistry in fact undermines such claims. In what follows I will (i) introduce the main kinds of chemical kinds, namely chemical substances and microstructural species; (ii) critically examine some general criteria for being a natural kind in the light of how they apply to chemical kinds; and finally (iii) present two broad theories of how chemical substances are individuated. The primary purpose of this article is to bring scientific detail and sophistication to a topic—natural kinds—which has a long but not always honorable history in philosophy, but chemists can also learn something from these discussions. Chemistry is in the business of making general claims about substances, a fact which is embodied in the periodic table, as well as in the systems of nomenclature and classification published by the International Union of Pure and Applied Chemistry (IUPAC). At several points in the history of their subject, chemists appear to have faced choices about which general categories should appear in these systems. Understanding why these choices were made, and the alternatives rejected, gives us an insight into whether chemistry might have developed differently. This is central to understanding why chemistry looks the way it does today. So, what are the chemical kinds? Chemists study the structure and behavior of substances such as gold, water and benzene, and also of microscopic species such as gold atoms, and water and benzene molecules. They group together higher kinds of substances: groups of elements such as the halogens and alkali metals, broader groups of elements such as the metals, and classes of compounds that share either an elemental component (e.g., chlorides), a microstructural feature (e.g., carboxylic acids), or merely a pattern of chemical reactivity (e.g., acids).


2017 ◽  
Vol 13 ◽  
pp. 2160-2168 ◽  
Author(s):  
Patrick A Julien ◽  
Ivani Malvestiti ◽  
Tomislav Friščić

We provide the first in situ and real-time study of the effect of milling frequency on the course of a mechanochemical organic reaction conducted using a vibratory shaker (mixer) ball mill. The use of in situ Raman spectroscopy for real-time monitoring of the mechanochemical synthesis of a 2,3-diphenylquinoxaline derivative revealed a pronounced dependence of chemical reactivity on small variations in milling frequency. In particular, in situ measurements revealed the establishment of two different regimes of reaction kinetics at different frequencies, providing tentative insight into processes of mechanical activation in organic mechanochemical synthesis.


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