کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5376067 1504312 2008 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Raman optical activity spectra of chiral transition metal complexes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Raman optical activity spectra of chiral transition metal complexes
چکیده انگلیسی
We present calculated vibrational Raman optical activity (ROA) spectra for the transition metal complexes Λ-tris(acetylacetonato)cobalt(III), Λ-tris(acetylacetonato)rhodium(III), dichloro-(6R,7S,9S,11S-(−)-sparteine)zinc(II) and Δ(δδδ)-tris(ethylenediaminato)cobalt(III). For this study, it was necessary to benefit from density-fitting techniques to a large extent. Necessary implementations are described and the gauge origin problem is addressed. The importance of the electric-dipole-electric-quadrupole polarizability tensor for ROA intensity differences is investigated and found to be small, especially at lower wavenumbers where no C-H stretching vibrations occur. Furthermore, the basis set and density functional dependence is examined.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 346, Issues 1–3, 4 May 2008, Pages 212-223
نویسندگان
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