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).

C^a,b	𝜇 (eV)^c	𝜂 (eV)^d	𝑆 (eV^−1)^e	𝜔 (eV)^f	Δ𝑁max (e)^g
Cp	−3.0171	2.7546	0.3630	0.8261	—
4CN	−7.0381	2.0306	0.4925	6.0984	0.8403
3CN	−6.4193	2.6331	0.3798	3.9124	0.6315
2CN	−5.6441	2.9749	0.3361	2.6770	0.4585
2cCN	−5.6200	2.8861	0.3465	2.7359	0.4636
2tCN	−5.7124	2.8745	0.3479	2.8380	0.4788
1CN	−4.6949	3.2609	0.3067	1.6899	0.2789
Et	−3.3726	3.7593	0.2660	0.7564	0.0546

aC: compound.
bExp. trend.
cChemical potential (𝜇).
dHardness (𝜂).
eSoftness (𝑆).
fGlobal electrophilicity (𝜔).
gSaturation condition (Δ𝑁_max) (11).