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

H Nouioua , T Abbaz , B Harkati , A K Gouasmia , Didier Villemin (1)

1 LCMT - Laboratoire de chimie moléculaire et thioorganique

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.

Keywords: β-Cyclodextrin; AZ; DFT; NBO and NCI

Domains: Chemical Sciences; Organic chemistry; Chemical Sciences; Theoretical and/or physical chemistry

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