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,b | TS-Et | TS-1CN | TS-2tCN | TS-2cCN | TS-2CN | TS-3CN | TS-4CN |
| TS-Et | 1.0000 | | | | | | | TS-1CN | 0.9733 | 1.0000 | | | | | | TS-2tCN | 0.9561 | 0.9789 | 1.0000 | | | | | TS-2cCN | 0.9529 | 0.9788 | 0.9659 | 1.0000 | | | | TS-2CN | 0.9528 | 0.9795 | 0.9648 | 0.9612 | 1.0000 | | | TS-3CN | 0.9394 | 0.9629 | 0.9842 | 0.9835 | 0.9746 | 1.0000 | | TS-4CN | 0.9277 | 0.9518 | 0.9733 | 0.9693 | 0.9703 | 0.9867 | 1.0000 |
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S: state (Table 1). Exp. trend.
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