Figure 8.(A) Three principal, primary and secondary molecular orbital effects that impart stabilisation and destabilisation of the staggered and eclipsed conformations, respectively. (B) Schematic of the molecular orbital diagram that accounts for the stabilisation energy resulting from hyperconjugation in ...
metallic single atoms (SAs) loaded nanostructures have attracted tremendous interest for photocatalysis19, one of whose advantages is their capability of tailoring photocatalyst electronic structure20. The incorporation of metallicd-orbital structure shows more occupied state...
This mechanism was supported by an energy diagram obtained by ab initio molecular orbital (MO) calculations at the QCISD(T) level of theory. The dynamics of the triple dissociation, CHCF3 + Br + Cl, is discussed using the potential energy surfaces of CH2BrCl constructed by ab initio MO ...
Overall generalized process flow diagram of the ODH process. Adapted from ref. [137], Copyright (2017), with permission from Elsevier. 3.2.3. Selective Oxidation of Ethane over M1 Catalyst via a CL-ODH Process Considering the separation and safety features, the conversion of ethane to ethylene...