کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1325590 | 977391 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
π-Acidity and π-basicity of N-heterocyclic carbene ligands. A computational assessment
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی معدنی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this contribution we report on a systematic analysis of the bond between transition metals and N-heterocyclic carbene (NHC) ligands. We compare the σ and π-contributions in a series of complexes in which the formal d-electron count ranges from d0 to d10. Our results confirm the currently accepted idea that NHC are not pure σ-donors. In the series of complexes examined here π-contribution is 10% at least. Moreover, remarkable metal-to-ligand backdonation occurs also for d0 complexes, and many systems present a substantial ligand-to-metal π donation.
Based on DFT calculations the NHC–[TM] bond is analyzed in terms of σ-donation, π-backdonation and π-donation contributions.Figure optionsDownload as PowerPoint slide
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Organometallic Chemistry - Volume 691, Issue 21, 15 October 2006, Pages 4350–4358
Journal: Journal of Organometallic Chemistry - Volume 691, Issue 21, 15 October 2006, Pages 4350–4358
نویسندگان
Heiko Jacobsen, Andrea Correa, Chiara Costabile, Luigi Cavallo,