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An ab initio study of NMR chemical shifts and spin-spin coupling constants of bicyclobutane

✍ Scribed by Michal Jaszuński; Grigory Dolgonos; Helena Dodziuk


Book ID
105885503
Publisher
Springer
Year
2002
Tongue
English
Weight
102 KB
Volume
108
Category
Article
ISSN
1432-2234

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The nuclear shielding of (99)Ru in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin-orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuc