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,b | TS-4CN | TS-3CN | TS-2CN | TS-2cCN | TS-2tCN | TS-1CN | TS-Et |
| TS-4CN | 1.0000 | | | | | | | TS-3CN | 0.6936 | 1.0000 | | | | | | TS-2CN | 0.6125 | 0.5880 | 1.0000 | | | | | TS-2cCN | 0.5511 | 0.6616 | 0.5343 | 1.0000 | | | | TS-2tCN | 0.5008 | 0.6259 | 0.6259 | 0.7124 | 1.0000 | | | TS-1CN | 0.5031 | 0.6359 | 0.6673 | 0.6596 | 0.8288 | 1.0000 | | TS-Et | 0.4997 | 0.6392 | 0.6922 | 0.6918 | 0.6635 | 0.7393 | 1.0000 |
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S: state (Table 1). Exp. trend.
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