Unraveling the role of the electron-pair density symmetry in reaction mechanism patterns: the Newman-Kwart rearrangement
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2022Author:
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Ayarde-Henríquez, Leandro, Guerra, Cristian, Duque-Noreña, Mario, Chamorro, Eduardo, Unraveling the role of the electron-pair density symmetry in reaction mechanism patterns: the Newman-Kwart rearrangement, New Journal of Chemistry, 46, 25, 2022, 12002-12009Download Item:
Abstract:
This work focuses on correctly identifying the topological signatures associated with the bond-breaking/
bond-forming processes along the versatile Newman–Kwart rearrangement. In contrast to recent
reports and within the framework of the so-called bonding evolution theory, we show that only fold
bifurcations emerge based on a detailed examination of the Hessian value at all potentially degenerate
critical points and their relative distances along the pathway. The chemical implications of incorrectly
classifying the nature of chemical events are outlined.
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http://people.tcd.ie/ayardehlDescription:
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Author: Ayarde Henriquez, Leandro
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Royal Society of Chemistry (RSC)Type of material:
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New Journal of Chemistry;46;
25;
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Full text availableDOI:
10.1039/d2nj01501cISSN:
1144-0546Metadata
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