An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors
Abstract An analysis method with the name of the Projection of Orbital Coefficient Vector (POCV) has been proposed for predicting π electronic properties, aromaticity, and the directional reactivity of molecules including reactivity vectors. This approach significantly differs from previous computat...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-03-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-58281-9 |
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