| dc.contributor.author | Roy, Ram Kinkar | |
| dc.date.accessioned | 2021-10-12T11:38:27Z | |
| dc.date.available | 2021-10-12T11:38:27Z | |
| dc.date.issued | 1998-08-12 | |
| dc.identifier.uri | https://pubs.acs.org/doi/10.1021/jp9815661 | |
| dc.identifier.uri | http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2757 | |
| dc.description.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. | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | ACS | en_US |
| dc.subject | Chemistry | en_US |
| dc.subject | Polarizability | en_US |
| dc.subject | Reaction mechanisms | en_US |
| dc.subject | Molecules | en_US |
| dc.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 | en_US |
| dc.type | Article | en_US |
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