Journal of Quantum Chemistry / 2014 / Article / Tab 8

Research Article

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

Table 8

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

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

TS-4CN 1.0000
TS-3CN 0.69591.0000
TS-2CN 0.62240.59081.0000
TS-2cCN 0.55990.66470.53431.0000
TS-2tCN0.50880.59080.62590.71241.0000
TS-1CN0.52590.67220.67220.66440.83481.0000
TS-Et0.55360.60290.71970.71930.68990.74881.0000

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