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  Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride

Molina-Espíritu, M., Esquivel, R. O., Kohout, M., Carlos Angulo, J., Dobado, J. A., Dehesa, J. S., et al. (2014). Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride. Journal of Molecular Modeling, 20(8): 2361, pp. 1-13. doi:10.1007/s00894-014-2361-y.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0023-D239-D Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-65C7-A
Genre: Journal Article

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Molina-Espíritu, Moyocoyani1, Author
Esquivel, Rodolfo O.1, Author
Kohout, Miroslav2, Author              
Carlos Angulo, Juan1, Author
Dobado, José A.1, Author
Dehesa, Jesús S.1, Author
LópezRosa, Sheila1, Author
Soriano-Correa, Catalina1, Author
Affiliations:
1external, ou_persistent22              
2Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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 Abstract: 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, physicochemical parameters and information-theoretical measures in order to observe the linkage between chemical behavior and the carriage of information. We have shown that the information-theoretical characterization of the chemical course of the reaction is in complete agreement with its phenomenological 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 analysis serves to provide tools to help understand the chemical reactivity of the two simplest Diels-Alder reactions, which permits the establishment of a connection between the quantum changes that molecular systems exert along reaction coordinates and standard physicochemical phenomenology. In the present study, we have shown that every reaction stage has a family of subsequent structures that are characterized not solely by their phenomenological behavior but also by informational properties of their electronic density 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 experimental techniques, it is in principle possible to observe the structural changes in the transient regions of chemical reactions. Indeed, through this work we have provided the theoretical concepts needed to unveil the concurrent processes associated with chemical reactions.

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 Dates: 2014-08-03
 Publication Status: Published in print
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 Rev. Method: -
 Identifiers: ISI: 000340869400033
DOI: 10.1007/s00894-014-2361-y
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Title: Journal of Molecular Modeling
  Other : J. Mol. Model.
Source Genre: Journal
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Publ. Info: Berlin : Springer
Pages: - Volume / Issue: 20 (8) Sequence Number: 2361 Start / End Page: 1 - 13 Identifier: ISSN: 1610-2940
CoNE: https://pure.mpg.de/cone/journals/resource/954925573936