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Ab Initio and Density Functional Calculations of 19 F NMR Chemical Shifts for Models of Carbonic Anhydrase Inhibitors

✍ Scribed by DerHovanessian, Ariss; Rablen, Paul R.; Jain, Ahamindra


Book ID
126254947
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
87 KB
Volume
104
Category
Article
ISSN
1089-5639

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A combination of ab initio effective-core potentials and sum-over-states density functional perturbation theory has been used to calculate 13C NMR chemical shifts in a series of transition-metal organometallic complexes, up to and including sixth-period species. Thus, for the first time both electro