Research Article
Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors
Table 4
Molecular quantum similarity matrix of overlap, using the TGSA-rigid alignment method.
| Sa,b | TS-4CN | TS-3CN | TS-2CN | TS-2cCN | TS-2tCN | TS-1CN | TS-Et |
| TS-4CN | 1.0000 | | | | | | | TS-3CN | 0.9284 | 1.0000 | | | | | | TS-2CN | 0.8598 | 0.8318 | 1.0000 | | | | | TS-2cCN | 0.8580 | 0.9171 | 0.8183 | 1.0000 | | | | TS-2tCN | 0.8499 | 0.9154 | 0.8222 | 0.8277 | 1.0000 | | | TS-1CN | 0.7829 | 0.8373 | 0.9021 | 0.9020 | 0.9086 | 1.0000 | | TS-Et | 0.7045 | 0.7483 | 0.8075 | 0.8072 | 0.8075 | 0.8836 | 1.0000 |
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S: state (Table 1). Exp. trend.
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