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Computational study of the amination of halobenzenes and phenylpentazole. A viable route to isolate the pentazolate anion?
KTH, Tidigare Institutioner, Kemi.
KTH, Tidigare Institutioner, Kemi.ORCID-id: 0000-0003-2673-075X
2004 (engelsk)Inngår i: Journal of Organic Chemistry, ISSN 0022-3263, E-ISSN 1520-6904, Vol. 69, nr 9, s. 3222-3225Artikkel i tidsskrift (Fagfellevurdert) 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+.

sted, utgiver, år, opplag, sider
2004. Vol. 69, nr 9, s. 3222-3225
Emneord [en]
polarizable continuum model, potassium-amide, molecules, n-4, derivatives, mechanism, solvation, entropies, chemistry, ammonia
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-23390DOI: 10.1021/jo035740fISI: 000221268200046Scopus ID: 2-s2.0-2142821415OAI: oai:DiVA.org:kth-23390DiVA, id: diva2:342088
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QC 20100525Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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