کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575405 | 1504348 | 2005 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Calculation of 19F NMR chemical shifts in uranium complexes using density functional theory and pseudopotentials
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Calculation of 19F NMR chemical shifts in uranium complexes using density functional theory and pseudopotentials Calculation of 19F NMR chemical shifts in uranium complexes using density functional theory and pseudopotentials](/preview/png/9575405.png)
چکیده انگلیسی
The 19F NMR nuclear shieldings of fluoride ligands in uranium complexes UFnCl6 â n (n = 1-6) have been studied quantum chemically, using different exchange-correlation functionals and a relativistic small-core pseudopotential on uranium. In contrast to a recent study [G. Schreckenbach, S.W. Wolff, T. Ziegler, J. Phys. Chem. A 104 (2000) 8244] we find that pseudopotential methods are well suited for calculations of ligand chemical shifts in actinide compounds, provided that a sufficiently small core-size definition is used. With modern relativistic small-core pseudopotentials and gradient-corrected density functionals we obtain results of the same accuracy as were found with all-electron density functional ZORA or Pauli calculations. The unusually large dependence of the shifts on the exchange-correlation functional is discussed in the context of the description of Ï- and Ï-bonding, and also with respect to the accuracy of the optimized structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 311, Issues 1â2, 25 April 2005, Pages 45-56
Journal: Chemical Physics - Volume 311, Issues 1â2, 25 April 2005, Pages 45-56
نویسندگان
Michal Straka, Martin Kaupp,