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

Table 8

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

S^a,b	TS-4CN	TS-3CN	TS-2CN	TS-2cCN	TS-2tCN	TS-1CN	TS-Et
TS-4CN	1.0000
TS-3CN	0.6959	1.0000
TS-2CN	0.6224	0.5908	1.0000
TS-2cCN	0.5599	0.6647	0.5343	1.0000
TS-2tCN	0.5088	0.5908	0.6259	0.7124	1.0000
TS-1CN	0.5259	0.6722	0.6722	0.6644	0.8348	1.0000
TS-Et	0.5536	0.6029	0.7197	0.7193	0.6899	0.7488	1.0000

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