Academic Journal
The coordination of azepine to transition-metal complexes: A DFT analysis
| العنوان: | The coordination of azepine to transition-metal complexes: A DFT analysis |
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| المؤلفون: | Farah, Sara, Korichi, Hanane, Zendaoui, Saber-Mustapha, Saillard, Jean-Yves, Zouchoune, Bachir |
| المساهمون: | Laboratoire de chimie moléculaire (LACMOM), Université Frères Mentouri – Constantine 1 = Constantine 1 – Frères Mentouri University (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), the Algerian MESRS, the Institut Universitaire de France |
| المصدر: | ISSN: 0020-1693. |
| بيانات النشر: | HAL CCSD Elsevier |
| سنة النشر: | 2009 |
| المجموعة: | Université de Rennes 1: Publications scientifiques (HAL) |
| مصطلحات موضوعية: | Electronic structure, Azepine ligand, Coordination chemistry, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry |
| الوصف: | International audience ; DFT calculations with full geometry optimizations have been carried out on a series of real and hypothetical compounds of the CpM(C6NH7) and (CO)3M(C6NH7) (M = transition-metal) type. A rationalization of the bonding in all the known compounds and in hypothetical complexes is provided. Depending on the electron count and the nature of the metal, the azepine ligand can bind to the metal through the η1, η2, η4, η6, or η7 coordination mode. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | hal-00861391; https://hal.science/hal-00861391 |
| DOI: | 10.1016/j.ica.2009.03.042 |
| الاتاحة: | https://hal.science/hal-00861391 https://doi.org/10.1016/j.ica.2009.03.042 |
| رقم الانضمام: | edsbas.7AB1554 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1016/j.ica.2009.03.042 |
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