Model of B<sub>9</sub>N<sub>9</sub> Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity
In this paper, we performed the ωB97XD/def2-TZVP method with a density functional theory study on the boron–nitrogen (BN) analogues of cyclo[18]carbon. The geometric structure, polarization properties, and excitation effect were calculated in the presence of an external electric field (EEF). Further...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-03-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/27/5/1714 |