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...
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MDPI AG
2022-03-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/5/1714 |
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| author | Xupu Wu Dasen Ren |
| author_facet | Xupu Wu Dasen Ren |
| author_sort | Xupu Wu |
| collection | DOAJ |
| description | 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). Furthermore, the dual descriptor and Fukui function matrices were employed to predict the tendency towards the electrophilic or nucleophilic reactions of B<sub>9</sub>N<sub>9</sub> under varying EEF strengths. The results show that the application of an EEF will cause the cyclic structure of B<sub>9</sub>N<sub>9</sub> to be considerably distorted towards an elliptical geometry, the polarization to increase, and the reactivity of B<sub>9</sub>N<sub>9</sub> to enhance with the increase in the EEF strength. This is of great significance for further experimental exploration into the catalytic properties of BN fullerenes. |
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| format | Article |
| id | doaj.art-d83fc154cd7843919a6d7df7ace6a439 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T20:29:33Z |
| publishDate | 2022-03-01 |
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| spelling | doaj.art-d83fc154cd7843919a6d7df7ace6a4392023-11-23T23:28:39ZengMDPI AGMolecules1420-30492022-03-01275171410.3390/molecules27051714Model of B<sub>9</sub>N<sub>9</sub> Response under External Electric Field: Geometry, Electronic Properties, Reaction ActivityXupu Wu0Dasen Ren1School of Mechatronics Engineering, Guizhou Minzu University, Guiyang 550025, ChinaSchool of Mechatronics Engineering, Guizhou Minzu University, Guiyang 550025, ChinaIn 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). Furthermore, the dual descriptor and Fukui function matrices were employed to predict the tendency towards the electrophilic or nucleophilic reactions of B<sub>9</sub>N<sub>9</sub> under varying EEF strengths. The results show that the application of an EEF will cause the cyclic structure of B<sub>9</sub>N<sub>9</sub> to be considerably distorted towards an elliptical geometry, the polarization to increase, and the reactivity of B<sub>9</sub>N<sub>9</sub> to enhance with the increase in the EEF strength. This is of great significance for further experimental exploration into the catalytic properties of BN fullerenes.https://www.mdpi.com/1420-3049/27/5/1714B<sub>9</sub>N<sub>9</sub>external electric fieldpolarizationelectrophilic reactionnucleophilic reaction |
| spellingShingle | Xupu Wu Dasen Ren Model of B<sub>9</sub>N<sub>9</sub> Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity Molecules B<sub>9</sub>N<sub>9</sub> external electric field polarization electrophilic reaction nucleophilic reaction |
| title | Model of B<sub>9</sub>N<sub>9</sub> Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity |
| title_full | Model of B<sub>9</sub>N<sub>9</sub> Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity |
| title_fullStr | Model of B<sub>9</sub>N<sub>9</sub> Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity |
| title_full_unstemmed | Model of B<sub>9</sub>N<sub>9</sub> Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity |
| title_short | Model of B<sub>9</sub>N<sub>9</sub> Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity |
| title_sort | model of b sub 9 sub n sub 9 sub response under external electric field geometry electronic properties reaction activity |
| topic | B<sub>9</sub>N<sub>9</sub> external electric field polarization electrophilic reaction nucleophilic reaction |
| url | https://www.mdpi.com/1420-3049/27/5/1714 |
| work_keys_str_mv | AT xupuwu modelofbsub9subnsub9subresponseunderexternalelectricfieldgeometryelectronicpropertiesreactionactivity AT dasenren modelofbsub9subnsub9subresponseunderexternalelectricfieldgeometryelectronicpropertiesreactionactivity |