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https://doi.org/10.1007/128_20...
Part of book or chapter of book . 2011 . Peer-reviewed
License: Springer Nature TDM
Data sources: Crossref
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Electronic Stress as a Guiding Force for Chemical Bonding

Authors: Guevara-Garcia, Alfredo; Ayers, Paul W.; Jenkins, Samantha; Kirk, Steven R.; Echegaray, Eleonora; Toro-Labbe, Alejandro;

Electronic Stress as a Guiding Force for Chemical Bonding

Abstract

In the electron-preceding picture of chemical change, the paramount problem is identifying favorable changes in electronic structure. The electronic stress tensor provides this information; its eigenvectors represent electronic normal modes, pointing the way towards energetically favorable (or unfavorable) chemical rearrangements. The resulting method is well founded in both density functional theory and the quantum theory of atoms in molecules (QTAIM). Stress tensor analysis is a natural way to extend the QTAIM to address chemical reactivity. The definition and basic properties of the electronic stress tensor are reviewed and the inherent ambiguity of the stress tensor is discussed. Extending previous work in which the stress tensor was used to analyze hydrogen-bonding patterns, this work focuses on chemical bonding patterns in organic reactions. Other related material (charge-shift bonding, links to the second-density-derivative tensor) is summarized and reviewed. The stress tensor provides a multifaceted characterization of bonding and can be used to predict and describe bond formation and migration.

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Chile
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    17
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
17
Top 10%
Average
Average
Green
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