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

Table 6

Molecular quantum similarity matrix of coulomb, using the TGSA-rigid 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	0.9733	1.0000
TS-2tCN	0.9561	0.9789	1.0000
TS-2cCN	0.9529	0.9788	0.9659	1.0000
TS-2CN	0.9528	0.9795	0.9648	0.9612	1.0000
TS-3CN	0.9394	0.9629	0.9842	0.9835	0.9746	1.0000
TS-4CN	0.9277	0.9518	0.9733	0.9693	0.9703	0.9867	1.0000

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