Journal of Quantum Chemistry / 2014 / Article / Tab 9

Research Article

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

Table 9

Molecular quantum similarity Hodgkin-Richards of overlap, using the TGSA-Flex alignment method.

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

TS-4CN1.0000
TS-3CN0.69361.0000
TS-2CN0.61250.58801.0000
TS-2cCN0.55110.66160.53431.0000
TS-2tCN0.50080.62590.62590.71241.0000
TS-1CN0.50310.63590.66730.65960.82881.0000
TS-Et0.49970.63920.69220.69180.66350.73931.0000

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