Quantum Mechanical Elucidation on [3+2] cycloaddition reaction of aryl nitrile oxide with cyclopentenones

The [3 + 2] cycloaddition (32CA) reaction of benzonitrile oxide (BNO) with 4-substituted 4-hydroxy-2-cyclopentenone has been investigated using molecular electron density theory (MEDT) at the Density Functional Theory (DFT) B3LYP/6-31G (d), M06/6-311G (d,p) and M06-2X/6–311++G (d,p) levels. The pres...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2023-05, Vol.120, p.108421-108421, Article 108421
Hauptverfasser:	Abdullah, Harun, Abdulai, Ahmed Yusif, Tia, Richard, Adei, Evans
Format:	Artikel
Sprache:	eng
Schlagworte:	Alkenes Benzonitrile oxide Cycloaddition Reaction Cyclopentenones Density functional theory (DFT) Models, Molecular Molecular Structure Nitriles Oxides Periselectivity Three atom component (TAC)
Online-Zugang:	Volltext
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