Core valence bifurcation index

The strength of the intramolecular hydrogen bond can be estimated within the ELF analysis by the core valence bifurcation index AHB . This index is defined as the... 

Core valence bifurcation index 75, 76 Coreximine, formation of 1306 Cotitration studies 335 Coulometric arrays 960, 961 Coumarans—see also Phenylcoumarans formation of 753-758 Coumaric acid 1057 Coumarins—see 4-Methylcoumarin Coumestans, synthesis of 1219, 1222 Coupled clusters 3... 

Silvi and coworkers have explored the potential of the electron locahzation function (ELF) approach for the characterization of H bonds [71]. They discussed how ELF-derived quantities behave when a H bond exists. Fuster and Grabowski compared QTAIM and ELF as descriptors of H bonds. They found good correlations between ELF and QTAIM parameters, and demonstrated that many of their parameters, especially the core-valence bifurcation index and the total electron energy density at the HBCP, are particularly useful in describing the H-bond strength [72]. 

The core valence bifurcation index indicates if an interaction is chemical or not. This index is useful to classify hydrogen bonds [54—56, 98, 99] and to characterize the adsorption on a catalyst [57]. 

Table 4 Classification of bonding interaction accrading to ELF criteria core valence bifurcation index bond dissociation variations of the number of basins, A, and of the basin synaptie orders A

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