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Prediction of 195 Pt NMR Chemical Shifts by Density Functional Theory Computations: The Importance of Magnetic Coupling and Relativistic Effects in Explaining Trends

โœ Scribed by Gilbert, Thomas M.; Ziegler, Tom


Book ID
125483291
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
107 KB
Volume
103
Category
Article
ISSN
1089-5639

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## Abstract The ^295^Pt and ^205^Tl NMR chemical shifts of the complexes [(NC)~5~Pt๏ฃฟTl(CN)~__n__~]^__n__โˆ’^ __n__=0โ€“3, and of the related system [(NC)~5~Pt๏ฃฟTl๏ฃฟPt(CN)~5~]^3โˆ’^ have been computationally investigated. It is demonstrated that based on relativistically optimized geometries, by applying an