Ab initio and DFT study on Cu (II) complex salicylate derivative
نویسندگان
چکیده
منابع مشابه
Theoretical model of copper Cu(I)/Cu(II) hydration. DFT and ab initio quantum chemical study
Hydration study of both Cu and Cu cations in variable water environment was performed using the DFT method. After optimization using B3PW91 functional, stabilization energies with and without ligand repulsion were calculated using B3LYP functional. It was found that optimal Cu coordination involves two directly bonded solvent molecules while Cu cation prefers 4 (or 5) coordinated waters in the ...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2014
ISSN: 2053-2733
DOI: 10.1107/s205327331408557x