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

Table 4

Molecular quantum similarity matrix of overlap, using the TGSA-rigid 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	0.9284	1.0000
TS-2CN	0.8598	0.8318	1.0000
TS-2cCN	0.8580	0.9171	0.8183	1.0000
TS-2tCN	0.8499	0.9154	0.8222	0.8277	1.0000
TS-1CN	0.7829	0.8373	0.9021	0.9020	0.9086	1.0000
TS-Et	0.7045	0.7483	0.8075	0.8072	0.8075	0.8836	1.0000

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