Journal of Quantum Chemistry / 2014 / Article / Tab 4

Research Article

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.

Sa,bTS-4CNTS-3CNTS-2CNTS-2cCNTS-2tCNTS-1CNTS-Et

TS-4CN1.0000
TS-3CN0.92841.0000
TS-2CN0.85980.83181.0000
TS-2cCN0.85800.91710.81831.0000
TS-2tCN0.84990.91540.82220.82771.0000
TS-1CN0.78290.83730.90210.90200.90861.0000
TS-Et0.70450.74830.80750.80720.80750.88361.0000

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