Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Testing on Hydracids HSAB Reactivity

As we go into the analysis of the reactivity principles it is worth involving the molecules in the paradigmatic scheme of HSAB (Pearson, 1973, 1985, 1987) by which a hard acid substitutes a hard base from a soft acid so that the hard-hard and soft-soft acid-bases complexes are formed. Particularization of the HSAB scheme on the hydracids series molecules lead with the associate prototype reactions the forthcoming discussion follows (Putz Chiriac, 2008)  [Pg.377]

we would like to derive the change in total energy, electronegativity and chemical hardness values among the reactants of (HSAB1)-(HSAB4) reactions and of their inter-correlations, employing different theoretical and computational methods. [Pg.378]

As such, for total energy the semiempirical AMI (Austin Model 1) and PM3 (re-parameterized AMI with less repulsive nonbonding interactions) were considered among the ab initio //Fand DFTmethods. The results are presented in Tables ill and 3.28. [Pg.378]

Different models were assessed for the electronegativity and chemical hardness as well, namely the experimental based finite-difference (FZ)) (Mulliken, 1934 Lackner Zweig, 1983), Putz-DFT (Putz, 2006), and Putz-SC (semiclassical) (Putz, 2007b) ones. The atomic values for atoms involved are displayed in Table 3.29, while the molecular results, based [Pg.378]

TABLE 3.27 Values of the Total Enei]gies for the Molecules Considered Through Chemical Reactions (HSAB1 )-(HSAB4) Computed with Semi-Empirical (AMI and MP3) and Self-Consistent Field (HF and DFT) Environments ( ) [Pg.378]


See other pages where Testing on Hydracids HSAB Reactivity is mentioned: [Pg.227]    [Pg.377]   


SEARCH



HSAB

Hydracids

Reactivity test

Reactivity testing

© 2024 chempedia.info