Journal of Quantum Chemistry / 2014 / Article / Tab 10

Research Article

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

Table 10

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

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

TS-Et1.0000
TS-1CN0.95311.0000
TS-2tCN0.92630.96481.0000
TS-2cCN0.92420.95980.94031.0000
TS-2CN0.92380.95310.93570.92861.0000
TS-3CN0.90200.93660.96530.96560.94171.0000
TS-4CN0.88550.91640.94390.94400.94680.97221.0000

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