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

Table 9

Molecular quantum similarity Hodgkin-Richards 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	0.6936	1.0000
TS-2CN	0.6125	0.5880	1.0000
TS-2cCN	0.5511	0.6616	0.5343	1.0000
TS-2tCN	0.5008	0.6259	0.6259	0.7124	1.0000
TS-1CN	0.5031	0.6359	0.6673	0.6596	0.8288	1.0000
TS-Et	0.4997	0.6392	0.6922	0.6918	0.6635	0.7393	1.0000

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