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Gas-phase nucleophilic displacement reactions
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This article is published in Journal of the American Chemical Society.The article was published on 1974-06-01. It has received 484 citations till now. The article focuses on the topics: Nucleophile.read more
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The Hofmeister effect and the behaviour of water at interfaces.
TL;DR: The first general, detailed qualitative molecular mechanism for the origins of ion-specific (Hofmeister) effects on the surface potential difference at an air-water interface is proposed; this mechanism suggests a simple model for the behaviour of water at all interfaces, regardless of whether the non-aqueous component is neutral or charged, polar or non-polar.
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Gas-phase reactions of organic anions as studied by the flowing afterglow technique
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Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
TL;DR: A benchmark database of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions has been developed by using Weizmann 1 calculations, and 29 DFT methods and 6 ab initio wave function theory (WFT) methods have been tested against the new database as well as against an older database for hydrogen atom transfer reactions.
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Understanding reactivity with Kohn–Sham molecular orbital theory: E2–SN2 mechanistic spectrum and other concepts
TL;DR: In this article, a detailed understanding of the electronic structure of a reaction system can help recognize certain characteristics of the process, yielding valuable mechanistic concepts, such as the E2−SN2 spectrum.