A DFT-Based Computational-Experimental Methodology for Synthetic Chemistry: Example of Application to the Catalytic Opening of Epoxides by Titanocene was written by Jaraiz, Martin;Enriquez, Lourdes;Pinacho, Ruth;Rubio, Jose E.;Lesarri, Alberto;Lopez-Perez, Jose L.. And the article was included in Journal of Organic Chemistry in 2017.Related Products of 628-13-7 This article mentions the following:
A novel DFT-based Reaction Kinetics (DFT-RK) simulation approach, employed in combination with real-time data from reaction monitoring instrumentation (like UV-vis, FTIR, Raman, and 2D NMR bench top spectrometers), is shown to provide a detailed methodol. for the anal. and design of complex synthetic chem. schemes. As an example, it is applied to the opening of epoxides by titanocene in THF, a catalytic system with abundant exptl. data available. Through a DFT-RK anal. of real-time IR data, we have developed a comprehensive mechanistic model that opens new perspectives to understand previous experiments Although derived specifically from the opening of epoxides, the prediction capabilities of the model, built on elementary reactions, together with its practical side (reaction kinetics simulations of real exptl. conditions) make it a useful simulation tool for the design of new experiments, as well as for the conception and development of improved versions of the reagents. From the perspective of the methodol. employed, because both the computational (DFT-RK) and the exptl. (spectroscopic data) components can follow the time evolution of several species simultaneously, it is expected to provide a helpful tool for the study of complex systems in synthetic chem. In the experiment, the researchers used many compounds, for example, Pyridinehydrochloride (cas: 628-13-7Related Products of 628-13-7).
Pyridinehydrochloride (cas: 628-13-7) belongs to pyridine derivatives. The pyridine ring occurs in many important compounds, including agrochemicals, pharmaceuticals, and vitamins. Pyridine derivatives are also useful as small-molecule α-helix mimetics that inhibit protein-protein interactions, as well as functionally selective GABA ligands.Related Products of 628-13-7