کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590625 | 1507000 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Assessing performance of diverse ONIOM methods in calculation of structures of organonickel and organopalladium compounds
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
چکیده انگلیسی
The performances of different ONIOM methods in the geometry optimizations of bulky organonickel and organopalladium compounds were systematically assessed for the first time. The whole system was always treated with the HF/LANL2MB method while seven popular density functionals (B3LYP, PBEP86, B3P86, B3PW91, BPBE, PW91PW91, and BP86) and six popular ECP basis sets (CEP-121G, CRENBL, LANL2DZ, LANL2DZ+p, SDD, and sbkjcvdz) were examined for the core layer. It was concluded that the best method for the geometry optimizations was ONIOM(B3P86/LANL2DZ+p//HF/LANL2MB). Its average errors for the calculations of the whole systems were 0.076Â Ã
(bond length, Ni), 0.071Â Ã
(bond length, Pd), 1.52° (bond angle, Ni), 1.43° (bond angle, Pd), 5.6° (dihedral angle, Ni), and 6.0° (dihedral angle, Pd), respectively. Its root mean squared errors for the whole systems were 0.096 Ã
(bond length, Ni), 0.088Â Ã
(bond length, Pd), 2.18° (bond angle, Ni), 2.20° (bond angle, Pd), 11.0° (dihedral angle, Ni), and 11.5° (dihedral angle, Pd), respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 757, Issues 1â3, 30 December 2005, Pages 69-76
Journal: Journal of Molecular Structure: THEOCHEM - Volume 757, Issues 1â3, 30 December 2005, Pages 69-76
نویسندگان
Zhe Li, Lei Liu, Yao Fu, Qing-Xiang Guo,