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Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin

Abstract : Natural Population Analysis (NPA) charges obtained from NBO analysis were used in order to find out the possible coordination modes of the AZ compound with β-CD. Natural bond orbital analysis (NBO) and Non-covalent interaction (NCI) analysis were performed on the β-CD/AZ complex to understand the different interactions. The 1H nuclear magnetic resonance (NMR) of the complex was studied using the Gauge-Including Atomic Orbital (GIAO). Phys. Chem. Res., 10 ( 1), 69-87 (2022) ; doi : 10.22036/pcr.2021.288704.1920.
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Submitted on : Wednesday, January 5, 2022 - 11:13:38 AM
Last modification on : Thursday, March 3, 2022 - 3:41:02 AM
Long-term archiving on: : Wednesday, April 6, 2022 - 6:56:19 PM


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H Nouioua, T Abbaz, B Harkati, A Gouasmia, Didier Villemin. Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin. Physical Chemistry Research, Iranian Chemical Society, 2022, 10 (1), pp.69-87. ⟨hal-03512019⟩



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