کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1334877 | 979477 | 2010 | 5 صفحه PDF | دانلود رایگان |
The geometry of bis(pyridine-2-carboxylato-N,O)-copper(II) complex is optimized at B3LYP/6-311G∗ level of theory and compared with experimental data. Comparing the electronic structure of this complex with that of its anionic ligand does not indicate any mechanical strain in the five-membered Cu–O–C–C–N metallocycle. The copper d-electron population of 9.2 corresponds to Cu(II) oxidation state. Using 6-31G∗ basis sets produces an incorrect non-planar structure of the complex.
The geometry of bis(pyridine-2-carboxylato-N,O)-copper(II) complex is optimized at B3LYP/6-311G∗ level of theory and compared with experimental data. Comparing the electronic structure of this complex with that of its anionic ligand does not indicate any mechanical strain in the five-membered Cu–O–C–C–N metallocycle.Figure optionsDownload as PowerPoint slide
Journal: Polyhedron - Volume 29, Issue 12, 11 August 2010, Pages 2440–2444