Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet.
ABSTRACTIn this study, the adsorption behavior of pristine, -Si, -Ga and -Al doped boron nitride nanosheet (BNN) is investigated toward the mexiletine drug using density functional theory (DFT) calculations. Total energies, geometry optimizations were obtained and density of state (DOS) analysis was...
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Iranian Chemical Science and Technologies Association
2022-08-01
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| Series: | Journal of Chemistry Letters |
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| Online Access: | https://www.jchemlett.com/article_166322_7a38dae907d984881e122541c84006d2.pdf |
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| author | Mahla Mosavi |
| author_facet | Mahla Mosavi |
| author_sort | Mahla Mosavi |
| collection | DOAJ |
| description | ABSTRACTIn this study, the adsorption behavior of pristine, -Si, -Ga and -Al doped boron nitride nanosheet (BNN) is investigated toward the mexiletine drug using density functional theory (DFT) calculations. Total energies, geometry optimizations were obtained and density of state (DOS) analysis was performed at B3LYP level of theory with the 6-31G∗ basis set. The adsorption energy (Ead) between mexiletine and the pristine, Si-, Ga- and Al-doped BN nanosheet was changed in the following order: Ga-Complex-N(NH2) > Al-Complex-N(NH2) > Si-Complex-O The Ead of the mexiletine/BNN complex is −4.73kcal/mol, which is very low interaction so that the adsorption is not suitable. The Ead of the mexiletine/Si-doped BNN complex is −22.14kcal/mol, which is a suitable interaction so that the desorption may be occurred readily. Besides, the Eg significantly increased from 4.47 eV to 5.68 eV and the rate of the change is % ΔEg = −27.20% which shows the suitable sensitivity of the Si-doped BN nanosheet to the adsorption of drug. Therefore, it can be concluded that the Si-doped BN nanosheet can be a promising candidate to being a sensing ability over the mexiletine drug from both Ead and Eg parameters. |
| format | Article |
| id | doaj-art-ec9d47b1de84491891ff37f04148ebd5 |
| institution | OA Journals |
| issn | 2821-0123 2717-1892 |
| language | English |
| publishDate | 2022-08-01 |
| publisher | Iranian Chemical Science and Technologies Association |
| record_format | Article |
| series | Journal of Chemistry Letters |
| spelling | doaj-art-ec9d47b1de84491891ff37f04148ebd52025-08-20T01:55:50ZengIranian Chemical Science and Technologies AssociationJournal of Chemistry Letters2821-01232717-18922022-08-013315015810.22034/jchemlett.2023.384082.1103166322Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet.Mahla Mosavi0payamenoorABSTRACTIn this study, the adsorption behavior of pristine, -Si, -Ga and -Al doped boron nitride nanosheet (BNN) is investigated toward the mexiletine drug using density functional theory (DFT) calculations. Total energies, geometry optimizations were obtained and density of state (DOS) analysis was performed at B3LYP level of theory with the 6-31G∗ basis set. The adsorption energy (Ead) between mexiletine and the pristine, Si-, Ga- and Al-doped BN nanosheet was changed in the following order: Ga-Complex-N(NH2) > Al-Complex-N(NH2) > Si-Complex-O The Ead of the mexiletine/BNN complex is −4.73kcal/mol, which is very low interaction so that the adsorption is not suitable. The Ead of the mexiletine/Si-doped BNN complex is −22.14kcal/mol, which is a suitable interaction so that the desorption may be occurred readily. Besides, the Eg significantly increased from 4.47 eV to 5.68 eV and the rate of the change is % ΔEg = −27.20% which shows the suitable sensitivity of the Si-doped BN nanosheet to the adsorption of drug. Therefore, it can be concluded that the Si-doped BN nanosheet can be a promising candidate to being a sensing ability over the mexiletine drug from both Ead and Eg parameters.https://www.jchemlett.com/article_166322_7a38dae907d984881e122541c84006d2.pdfadsorptionboron nitride nanosheetmexiletinedftoptimization |
| spellingShingle | Mahla Mosavi Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet. Journal of Chemistry Letters adsorption boron nitride nanosheet mexiletine dft optimization |
| title | Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet. |
| title_full | Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet. |
| title_fullStr | Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet. |
| title_full_unstemmed | Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet. |
| title_short | Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet. |
| title_sort | theoretical study of interaction between mexiletine drug and pristine si ga and al doped boron nitride nano sheet |
| topic | adsorption boron nitride nanosheet mexiletine dft optimization |
| url | https://www.jchemlett.com/article_166322_7a38dae907d984881e122541c84006d2.pdf |
| work_keys_str_mv | AT mahlamosavi theoreticalstudyofinteractionbetweenmexiletinedrugandpristinesigaandaldopedboronnitridenanosheet |