کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416552 1506892 2010 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic structure of bis-azepine transition-metal complexes: A DFT investigation
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Electronic structure of bis-azepine transition-metal complexes: A DFT investigation
چکیده انگلیسی
DFT calculations with full geometry optimizations have been carried out on a series of hypothetical compounds of M(C6NH7)2 (M = transition metal) type with an eclipsed and staggered conformations in order to understand their electronic structure. A rationalization of the bonding with respect to the electron count in all the investigated hypothetical complexes is provided. Depending on the electron count and the nature of the metal, the azepine ligands can bind to the metal through the (η7,η7), (η6,η6), (η7,η4), (η6,η4), (η4,η4), (η4,η2) and (η3,η3) coordination modes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 953, Issues 1–3, 15 August 2010, Pages 143-150
نویسندگان
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