Journal of Quantum Chemistry / 2014 / Article / Tab 11

Research Article

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

Table 11

Molecular quantum similarity matrix of coulomb, using the TGSA-Flex alignment method.

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

TS-Et1.0000
TS-1CN0.94131.0000
TS-2tCN0.88940.95681.0000
TS-2cCN0.88620.95130.94031.0000
TS-2CN0.88590.95080.93570.92861.0000
TS-3CN0.83260.90840.95860.95940.93561.0000
TS-4CN0.83180.86320.92150.92250.92520.92521.0000

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