Pt chemical shifts were calculated from two-component relativistic density functional theory (DFT). The shielding tensors were analyzed by using a recently developed method to decompose the spin-orbit DFT results into contributions from spin-free localized orbitals (here: natural localized molecular
โฆ LIBER โฆ
The relativistic theory of the chemical shift
โ Scribed by N.C. Pyper
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 618 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
North-Holland
* wh-r submilting rtli\ pJpcr, I tlJve IeJmt that (IO) has also been derived by otiier workers [ 18-201.
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## Abstract The ^295^Pt and ^205^Tl NMR chemical shifts of the complexes [(NC)~5~Pt๏ฃฟTl(CN)~__n__~]^__n__โ^ __n__=0โ3, and of the related system [(NC)~5~Pt๏ฃฟTl๏ฃฟPt(CN)~5~]^3โ^ have been computationally investigated. It is demonstrated that based on relativistically optimized geometries, by applying an
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