Show simple item record

contributor authorAmir Khojastehnezhaden
contributor authorحسین عشقیen
contributor authorFarid Moeinpouren
contributor authorArastou Raoufien
contributor authorHossein Eshghifa
date accessioned2020-06-06T13:30:58Z
date available2020-06-06T13:30:58Z
date issued2016
identifier urihttps://libsearch.um.ac.ir:443/fum/handle/fum/3358103?show=full
description abstractThe mechanism (regioselectivity) of [3+2] cycloaddition reaction of indan-1-one enamines (1ad–1ce)

with aryl nitrile oxide (2) has been investigated by density functional theory-based reactivity indices and activation energy calculations at B3LYP/6-31G(d) level of theory in the gas phase. Thermodynamic and kinetic parameters of the possible 3-regio/4-regio regioisomeric pathways have been determined. In all cases, the 3-regio pathways are more favorable compared to the 4-regio alternatives. Our results show that these cycloadditions follow an asynchronous onestep mechanism with a nonpolar character. Theoretical data

are in good agreement with the experimental results.
en
languageEnglish
titleMechanism of 1,3‑ dipolar cycloaddition reactions of indan‑ 1‑ one enamines with aryl nitrile oxide: a DFT analysisen
typeJournal Paper
contenttypeExternal Fulltext
subject keywordsRegioselectivity · [3+2] Cycloaddition · Aryl nitrile oxide · DFT reactivity indicesen
journal titleJournal of the Iranian Chemical Societyfa
pages1629-1634
journal volume13
journal issue9
identifier linkhttps://profdoc.um.ac.ir/paper-abstract-1058139.html
identifier articleid1058139


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record