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بیست و نهمین کنفرانس شیمی آلی ایران
DFT Study on Cyclic and Linear Germylene Ligands
نویسندگان :
Somayeh Rahmati ( دانشگاه تربیت مدرس تهران )
کلید واژه ها :
Germylene،DFT،Nucleophilicity
چکیده مقاله :
Following our previous surveys on group 14 divalents, we report new series of N-heterocyclic germylenes (NHGe) and their analogs which are regarded as cyclic (1C-10C) and linear (1L-10L) forms. Their thermodynamic and structural parameters are compared and contrasted, at the B3LYP/6-311++G** level of theory. The complexation of these NHGe with Cu metal is investigated. The results indicate that there are strong interactions between the metal-ligand bonds with a high contribution of π-back donation. Every linear germylene demonstrates a higher ability of σ-donation and π-acceptation. Our scrutinized germylenes turn out as remarkable ligands to the Cu which can be applied in several types of catalysis. Keywords: Germylene, DFT, Ligand, Cooper and Nucleophilicity.
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