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The structural aspects of the transformation of 3-nitroisoxazoline-2-oxide to 1-aza-2,8-dioxabicyclo[3.3.0]octane derivatives: Experimental and MEDT theoretical study
- Source :
- Journal of Molecular Structure. 1192:27-34
- Publication Year :
- 2019
- Publisher :
- Elsevier BV, 2019.
-
Abstract
- Reaction of 3-nitroisoxazoline-2-oxide with monosubstituted ethenes, first time documented fifty years ago, have been reviewed. Structures of phenyl and cyano derivatives of 1-aza-2,8-dioxabicyclo[3.3.0]octane produced in [3 + 2] cycloaddition (32CA) between styrene and acrylonitrile with 3-nitroisoxazoline-2-oxide were determined through single crystal XRD analysis. The molecular mechanism of the title 32CA has been also analyzed within the Molecular Electron Density Theory (MEDT) based on the M06-2X(PCM)/6-311 + G(d,p) calculations.
- Subjects :
- Electron density
Electron localization function
Chemistry
Organic Chemistry
Oxide
(3+2) cycloaddition
Cycloaddition
Molecular electron density theory
Analytical Chemistry
Styrene
Inorganic Chemistry
chemistry.chemical_compound
Physical chemistry
Acrylonitrile
3-nitroisoxazoline-2-oxide
Single crystal
Spectroscopy
XRD analysis
Octane
Subjects
Details
- ISSN :
- 00222860
- Volume :
- 1192
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Structure
- Accession number :
- edsair.doi.dedup.....65e47bf15e5ecfcca9994e79087a7182