A metathesis model for ester hydrogeation by a ruthenium octahedral complex using DFT calculations
Hassan Mohammad Harb, Faraj Hasanayn
كلية العلوم والأداب-الجامعة الأمريكية في بيروت · لبنان
الموضوعات
علوم بحتة وطبيعية
الملخص
Electronic structure DFT method had been used to investigate the mechanism of ester hydrogenation by a known octahedral ruthenium hydride catalyst having a PNN pincer type ligand. Our results identified a direct low-energy reaction path connecting the ester and the octahedral ruthenium hydride with an octahedral ruthenium alkoxide and an aldehyde. This path represents a novel ion-pair metathesis mode in which a hydride and an alkoxide are exchanged between a metal and an acyl group in an outer sphere mode. A related path is computed for the reaction of a carboxamide. The given reaction path provides a new perspective to understanding the mechanism of the given catalyst that is radically different from the generally accepted metal-ligand cooperation mechanism invoking a formation and reaction of a hemiacetal. The calculations are also used to identify new complexes that may be used to support the proposed mechanism experimentally.
روابط وملفات
التعريف والنوع
- رقم الوثيقة
- 0c7c1846-76ea-4625-819f-dbd6379069c9
- رقم العقد
- 0
- نوع الوسائط
- Crawler
- نوع المحتوى
- الرسائل العلمية
- صيغة المصدر
- رسائل ماجيستير
- نوع الملف
- pdf text
- أسماء الملفات
- 1634004_1.pdf
بيانات النشر
- ألقاب المؤلفين
- [{"name_ar":" Hassan Mohammad Harb","title_ar":"اعداد","title_en":"Preparation"},{"name_ar":"Faraj Hasanayn ","title_ar":"اشراف","title_en":"Supervision"}]
- اللغة
- English
المصدر والدورية
- اسم المصدر
- A metathesis model for ester hydrogeation by a ruthenium octahedral complex using DFT calculations
المحتوى والصفحات
- عدد الصفحات
- 0
إشراف وإعداد
- الإشراف
- Faraj Hasanayn
- الإعداد
- Hassan Mohammad Harb
الاقتباسات الببليوغرافية
APA
MLA