Fig. 6: Promotion mechanism of bending strain.
From: Strain engineering of single-site Cu on SWCNTs for highly efficient diene cyclopropanation
Time variation curves of conversions and selectivity using (a) Cu(acac)2 and (b) Cu/SWCNT. (c) sketch map of reaction kinetics and thermodynamics. d A molecular dynamics (MD) simulation snapshot of the reaction system using Cu/SWCNT catalyst [red: Cu(acac)2; blue: CH2N2; gray: monoadducts; silver: SWCNT; gray bubbles: CH2Cl2]. e Radial distribution function (RDF) of Cu-C pairs (C atoms referred to C atoms in CH2N2, double bonds in monoadduct, respectively). f projected density of state (PDOS) of Cu2+ d-orbital in Cu/SWCNT (the red, blue dashed lines represent the d-band centers of β, α electrons, respectively). Inset: splitting energy levels of the d-orbital plane tetragonal crystal field of Cu2+.
