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

Table 11

Molecular quantum similarity 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	0.9413	1.0000
TS-2tCN	0.8894	0.9568	1.0000
TS-2cCN	0.8862	0.9513	0.9403	1.0000
TS-2CN	0.8859	0.9508	0.9357	0.9286	1.0000
TS-3CN	0.8326	0.9084	0.9586	0.9594	0.9356	1.0000
TS-4CN	0.8318	0.8632	0.9215	0.9225	0.9252	0.9252	1.0000

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