A molecular electron density theory investigation of the molecular mechanism, regioselectivity, stereoselectivity and chemoselectivity of cycloaddition reaction between acetonitrile N-oxide and 2,5-dimethyl-2H-[1,2,3]diazarsole

The cycloaddition reactions (32CA) of acetonitrile N-oxide and 2,5-dimethyl-2H-[1,2,3]diazarsole 1 have been examined employing the molecular electron density theory through DFT calculations at the B3LYP/6-31G ++(d,p) computational level. Investigation of the relative energies related to the competi...

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Veröffentlicht in:	Theoretical chemistry accounts 2020-02, Vol.139 (2), Article 37
Hauptverfasser:	Zeroual, Abdellah, Ríos-Gutiérrez, Mar, El Ghozlani, Mohamed, El Idrissi, Mohammed, Ouled Aitouna, Anas, Salah, Mohammed, El Alaoui El Abdallaoui, Habib, Domingo, Luis Ramon
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetonitrile Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Cycloaddition Electron density Inorganic Chemistry Organic Chemistry Physical Chemistry Regioselectivity Regular Article Stereoselectivity Theoretical and Computational Chemistry
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