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

Table 10

Molecular quantum similarity Carbó-Dorca matrix of coulomb, using the TGSA-Flex alignment method.

S^a,b	TS-Et	TS-1CN	TS-2tCN	TS-2cCN	TS-2CN	TS-3CN	TS-4CN
TS-Et	1.0000
TS-1CN	0.9531	1.0000
TS-2tCN	0.9263	0.9648	1.0000
TS-2cCN	0.9242	0.9598	0.9403	1.0000
TS-2CN	0.9238	0.9531	0.9357	0.9286	1.0000
TS-3CN	0.9020	0.9366	0.9653	0.9656	0.9417	1.0000
TS-4CN	0.8855	0.9164	0.9439	0.9440	0.9468	0.9722	1.0000

aS: state (Table 1).
bExp. trend.