Invariance of electrophilicity of independent fragments. Application to intramolecular Diels-Alder reactions

Jorge Soto-Delgado; Arie Aizman; Luis R. Domingo; Renato Contreras

doi:10.1016/j.cplett.2010.09.068

Invariance of electrophilicity of independent fragments. Application to intramolecular Diels-Alder reactions

Jorge Soto-Delgado, Arie Aizman, Luis R. Domingo, Renato Contreras

Exact Sciences School

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7 Citations (Scopus)

Abstract

We herein demonstrate that the global electrophilicity may be distributed into fragments within a single molecule by using an empirical partitioning scheme of the electronic chemical potential framed on the chemical potential inequality principle. Group electrophilicity for several fragments may thereby be defined. Their values show a remarkable stability, independent of the chemical environment they are attached to. The model is applied to asses the chemical reactivity of a series of fragments involved in intramolecular Diels-Alder reactions.

Original language	English
Pages (from-to)	272-277
Number of pages	6
Journal	Chemical Physics Letters
Volume	499
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.09.068
Publication status	Published - 29 Oct 2010

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2010.09.068

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abstract = "We herein demonstrate that the global electrophilicity may be distributed into fragments within a single molecule by using an empirical partitioning scheme of the electronic chemical potential framed on the chemical potential inequality principle. Group electrophilicity for several fragments may thereby be defined. Their values show a remarkable stability, independent of the chemical environment they are attached to. The model is applied to asses the chemical reactivity of a series of fragments involved in intramolecular Diels-Alder reactions.",

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T1 - Invariance of electrophilicity of independent fragments. Application to intramolecular Diels-Alder reactions

AU - Soto-Delgado, Jorge

AU - Aizman, Arie

AU - Domingo, Luis R.

AU - Contreras, Renato

PY - 2010/10/29

Y1 - 2010/10/29

N2 - We herein demonstrate that the global electrophilicity may be distributed into fragments within a single molecule by using an empirical partitioning scheme of the electronic chemical potential framed on the chemical potential inequality principle. Group electrophilicity for several fragments may thereby be defined. Their values show a remarkable stability, independent of the chemical environment they are attached to. The model is applied to asses the chemical reactivity of a series of fragments involved in intramolecular Diels-Alder reactions.

AB - We herein demonstrate that the global electrophilicity may be distributed into fragments within a single molecule by using an empirical partitioning scheme of the electronic chemical potential framed on the chemical potential inequality principle. Group electrophilicity for several fragments may thereby be defined. Their values show a remarkable stability, independent of the chemical environment they are attached to. The model is applied to asses the chemical reactivity of a series of fragments involved in intramolecular Diels-Alder reactions.

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DO - 10.1016/j.cplett.2010.09.068

M3 - Article

AN - SCOPUS:77958097193

SN - 0009-2614

VL - 499

SP - 272

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Invariance of electrophilicity of independent fragments. Application to intramolecular Diels-Alder reactions

Abstract

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