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

Table 3

Local reactivity descriptors.

C^a,b	𝑓^+1(𝑟)⃗^c	𝜔1^d	Δ𝑁max1^e	𝑓^+2(𝑟)⃗	𝜔2	Δ𝑁max2
4CN	0.2789	0.4275	0.2343	0.2789	0.4275	0.2343
3CN	0.3642	0.3912	0.2299	0.2686	0.2885	0.1696
2CN	0.4968	0.2992	0.2278	0.2404	0.1448	0.1102
2cCN	0.3402	0.2043	0.1577	0.3402	0.2043	0.1577
2tCN	0.3292	0.2124	0.1576	0.3292	0.2124	0.1576
1CN	0.4735	0.1108	0.1321	0.3001	0.0702	0.0837
Et	0.5000	0.0005	0.0273	0.5000	0.0005	0.0273

aC: compound.
bExp. trend.
cFukui function.
dLocal electrophilicity (𝜔_𝑘) (17).
eLocal saturation condition (Δ𝑁_max(𝑘)) (18).