Journal of Quantum Chemistry / 2014 / Article / Tab 5

Research Article

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

Table 5

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

Sa,bTS-4CN TS-3CN TS-2CN TS-2cCN TS-2tCN TS-1CN TS-Et

TS-4CN0.0000
TS-3CN1.20730.0000
TS-2CN1.65971.69320.0000
TS-2cCN1.66971.20241.66470.0000
TS-2tCN1.71191.21361.64681.62100.0000
TS-1CN2.02291.64941.69321.20241.21360.0000
TS-Et2.30962.00231.659711.66971.63012.00220.0000

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