Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?
Systematic scrutiny is carried out of the ability of multicentre bond indices and the NOEL-based similarity index <i>d<sub>AB</sub></i> to serve as excited-state aromaticity criteria. These indices were calculated using state-optimized complete active-space self-consistent fi...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-10-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/25/20/4791 |