Journal of Quantum Chemistry / 2014 / Article / Tab 2

Research Article

Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors

Table 2

Global reactivity descriptors in electronvolt (eV) and the softness in (eV−1).

Ca,b (eV)c (eV)d (eV−1)e (eV)f (e)g

Cp−3.01712.75460.36300.8261
4CN−7.03812.03060.49256.09840.8403
3CN−6.41932.63310.37983.91240.6315
2CN−5.64412.97490.33612.67700.4585
2cCN−5.62002.88610.34652.73590.4636
2tCN−5.71242.87450.34792.83800.4788
1CN−4.69493.26090.30671.68990.2789
Et−3.37263.75930.26600.75640.0546

C: compound.
Exp. trend.
Chemical potential ( ).
Hardness ( ).
Softness ( ).
Global electrophilicity ( ).
Saturation condition ( ) (11).