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Title: | Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept |
Authors: | Roy, Ram Kinkar |
Keywords: | Chemistry Polarizability Reaction mechanisms Molecules |
Issue Date: | 12-Aug-1998 |
Publisher: | ACS |
Abstract: | In this paper we address the long standing problem regarding the site for gas-phase protonation in aniline and substituted anilines. Our study reveals that DFT-based reactivity descriptors can reproduce the experimentally observed preferable protonation sites. However, it is found that the quantity / , termed “relative nucleophilicity” and a measure of “local polarizability”, produces more reliable results than the local softness, . The problem which sometimes arises in taking / as the reactivity descriptor is also discussed. |
URI: | https://pubs.acs.org/doi/10.1021/jp9815661 http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2757 |
Appears in Collections: | Department of Chemistry |
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