Journal of Quantum Chemistry / 2014 / Article / Tab 7

Research Article

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

Table 7

Molecular quantum similarity matrix using the coulomb Euclidean distances, using the TGSA-rigid alignment method.

Sa,bTS-EtTS-1CNTS-2tCNTS-2cCNTS-2CNTS-3CNTS-4CN

TS-Et0.0000
TS-1CN5.78600.0000
TS-2tCN9.01215.78900.0000
TS-2cCN9.27955.76776.73120.0000
TS-2CN9.28125.79266.83947.19290.0000
TS-3CN12.37429.25955.76245.79656.84740.0000
TS-4CN15.472612.35445.76249.30569.23015.78830.0000

S: state (Table 1).
Exp. trend.