Reactivity Indices for the Coronene Nanocrystals and their Derivatives: Modeling Approach
| المصدر: | المجلة العلمية لجامعة الملك فيصل - العلوم الأساسية والتطبيقية |
|---|---|
| الناشر: | جامعة الملك فيصل |
| المؤلف الرئيسي: | Almeshal, Abdelkareem (Author) |
| المجلد/العدد: | مج23, ع2 |
| محكمة: | نعم |
| الدولة: |
السعودية |
| التاريخ الميلادي: |
2022
|
| التاريخ الهجري: | 1444 |
| الشهر: | ديسمبر |
| الصفحات: | 7 - 11 |
| ISSN: |
1658-0311 |
| رقم MD: | 1351182 |
| نوع المحتوى: | بحوث ومقالات |
| اللغة: | الإنجليزية |
| قواعد المعلومات: | science |
| مواضيع: | |
| كلمات المؤلف المفتاحية: |
Chemical Potential | Coronene Nanocrystals and their Derivatives | Electrophilic | Energy Gap | Hardness | Modeling Approach
|
| رابط المحتوى: |
| المستخلص: |
The modeling approach was applied for the study of the reactivity of pristine and the substitution and absorption of doped coronene nanocrystals with nitrogen and boron under different cases. The reactivity indices of doped coronene molecules were investigated by adopting the Density Function Theory (DFT) code under the SIESTA and Hückel method schemes, which were performed using WebMO. We calculated reactivity indices that were placed into an orbital molecular frame. The results showed that the replacement and absorption of the effects of the doped coronene molecule with nitrogen increased the reactivity of the coronene nanocrystals. The pure coronene molecule is the molecule that has the largest energy gap. The hardness value of doped coronene substituted with a nitrogen atom decreases. The magnitude of chemical potential and electrophilicity for doped coronene with a nitrogen molecule has higher values than all compound cases studied. Moreover, the reactivity indices for the para position are low, so the compound will be less stable and highly reactive compared to the other positions. Therefore, substitution and absorption of doped coronene nanocrystals with nitrogen, and also the para position for doping with nitrogen and boron cases, will be a candidate for studying reactivity in the future. |
|---|---|
| ISSN: |
1658-0311 |
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