Molina-Espiritu, Moyocoyani;Esquivel, Rodolfo O.;Kohout, Miroslav;Angulo, Juan Carlos;Dobado, Jose A.;Dehesa, Jesus S.;LopezRosa, Sheila;Soriano-Correa, Catalina published 《Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride》. The research results were published in《Journal of Molecular Modeling》 in 2014.Related Products of 14166-28-0 The article conveys some information:
The course of the Diels-Alder reactions of cyclopentadiene and maleic anhydride were studied. Two reaction paths were modelled: endo- and exo-selective paths. All structures within the transient region were characterized and analyzed by means of geometrical descriptors, physicochem. parameters and information-theor. measures in order to observe the linkage between chem. behavior and the carriage of information. We have shown that the information-theor. characterization of the chem. course of the reaction is in complete agreement with its phenomenol. behavior in passing from reactants to products. In addition, we were able to detect the main differences between the two reaction mechanisms. This type of informational anal. serves to provide tools to help understand the chem. reactivity of the two simplest Diels-Alder reactions, which permits the establishment of a connection between the quantum changes that mol. systems exert along reaction coordinates and standard physicochem. phenomenol. In the present study, we have shown that every reaction stage has a family of subsequent structures that are characterized not solely by their phenomenol. behavior but also by informational properties of their electronic d. distribution (localizability, order, uniformity). Moreover, we were able to describe the main differences between endo-adduct and exo-adduct pathways. With the advent of new exptl. techniques, it is in principle possible to observe the structural changes in the transient regions of chem. reactions. Indeed, through this work we have provided the theor. concepts needed to unveil the concurrent processes associated with chem. reactions. To complete the study, the researchers used (3aR,4S,7R,7aS)-rel-Hexahydro-4,7-methanoisobenzofuran-1,3-dione (cas: 14166-28-0) .
In the laboratory, (3aR,4S,7R,7aS)-rel-Hexahydro-4,7-methanoisobenzofuran-1,3-dione(14166-28-0) is a popular solvent when its water miscibility is not an issue. It is more basic than diethyl ether and forms stronger complexes with Li+, Mg2+, and boranes.Related Products of 14166-28-0 It is a popular solvent for hydroboration reactions and for organometallic compounds such as organolithium and Grignard reagents.
Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem