Journal of Quantum Chemistry / 2014 / Article / Tab 6

Research Article

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.

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

TS-Et1.0000
TS-1CN0.97331.0000
TS-2tCN0.95610.97891.0000
TS-2cCN0.95290.97880.96591.0000
TS-2CN0.95280.97950.96480.96121.0000
TS-3CN0.93940.96290.98420.98350.97461.0000
TS-4CN0.92770.95180.97330.96930.97030.98671.0000

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