Academic Journal
Computational Study of a Novel Dinuclear Metal Complex
| العنوان: | Computational Study of a Novel Dinuclear Metal Complex |
|---|---|
| المؤلفون: | Seghete, Dragos |
| المصدر: | Inquiry: The University of Arkansas Undergraduate Research Journal |
| بيانات النشر: | ScholarWorks@UARK |
| سنة النشر: | 2005 |
| المجموعة: | University of Arkansas: ScholarWorks@UARK |
| مصطلحات موضوعية: | Biochemistry, Organic Chemistry |
| الوصف: | The first compound containing an M-H-M was recently reported by Vicic et al. With recent availability of large computational resources, molecular modeling has become a reliable tool for confirming experimental results. The novel dinuclear Ni complex [( dippm)2Ni2Br2]( 0 -H) was investigated in this work from a theoretical perspective. Full geometry optimization was carried on the dinuclear Ni complex at the DFT/B3LYP with the 6-31G* basis set. The result verifies the linear Ni-H-Ni bond. Two different starting structures that converged to the same geometry confirm that a global minimum was reached. The computed structure differs from the experimentally determined one by a cis conformation adopted by the bromine atoms relative to the plane of ligands. This difference is believed to be accounted for by the preference of the theoretical model for a pseudo-tetrahedral structure of the Ni atom and by the gas-phase nature of the calculation, which neglects the crystal-packing forces present in the solid state. |
| نوع الوثيقة: | text |
| وصف الملف: | application/pdf |
| اللغة: | unknown |
| Relation: | https://scholarworks.uark.edu/inquiry/vol6/iss1/12; https://scholarworks.uark.edu/context/inquiry/article/1170/viewcontent/2005a19.pdf |
| الاتاحة: | https://scholarworks.uark.edu/inquiry/vol6/iss1/12 https://scholarworks.uark.edu/context/inquiry/article/1170/viewcontent/2005a19.pdf |
| رقم الانضمام: | edsbas.EE251367 |
| قاعدة البيانات: | BASE |
| الوصف غير متاح. |