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Computational study of the amination of halobenzenes and phenylpentazole. A viable route to isolate the pentazolate anion?
KTH, Superseded Departments, Chemistry.
KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0003-2673-075X
2004 (English)In: Journal of Organic Chemistry, ISSN 0022-3263, E-ISSN 1520-6904, Vol. 69, no 9, 3222-3225 p.Article in journal (Refereed) Published
Abstract [en]

Amination of halobenzenes, which proceeds via the benzyne intermediate (1), has been studied using quantum chemical methods. The computational data are in agreement with experimentally observed trends in reactivity and provide a qualitative explanation for the observed hydrogen isotope effects. To investigate if this is a viable way to isolate the pentazolate anion (2), the reactivities of the halobenzenes have been compared to phenylpentazole (3). The reaction energetics for phenylpentazole become favorable after complexation with Zn2+.

Place, publisher, year, edition, pages
2004. Vol. 69, no 9, 3222-3225 p.
Keyword [en]
polarizable continuum model, potassium-amide, molecules, n-4, derivatives, mechanism, solvation, entropies, chemistry, ammonia
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-23390DOI: 10.1021/jo035740fISI: 000221268200046Scopus ID: 2-s2.0-2142821415OAI: oai:DiVA.org:kth-23390DiVA: diva2:342088
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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