Structure‐activity relationship in the case of intramolecular ortho ‐cyclization of aromatic nitroso oxides: Inverted steric effect of substituent in the 2‐R‐C 6 H 4 NOO transformation

A systematic theoretical study at the M06L/6‐311+G(d, p) level of theory was carried out to calculate the activation barriers Δ H ≠ for the intramolecular ortho ‐cyclization of aromatic nitroso oxides 2‐R‐C 6 H 4 NOO and to reveal the effect of substituent nature and position in the benzene ring on...

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Veröffentlicht in:	International journal of quantum chemistry 2020-02, Vol.120 (4)
Hauptverfasser:	Yusupova, Alfia R., Chainikova, Ekaterina M., Safiullin, Rustam L., Khursan, Sergey L.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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