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Chemical shifts of 59Co in some cyano cobalt (III) complexes

✍ Scribed by N.S. Biradar; M.A. Pujar

Publisher: Elsevier Science
Year: 1971
Weight: 165 KB
Volume: 7
Category: Article
ISSN: 0020-1650
DOI: 10.1016/0020-1650(71)80204-0

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## Abstract ^59^Co chemical shifts were computed at the GIAO‐B3LYP level for [Co(CN)~6~]^3−^, [Co(H~2~O)~6~]^3+^, [Co(NH~3~)~6~]^3+^, and [Co(CO)~4~]^−^ in water. The aqueous solutions were modeled by Car–Parrinello molecular dynamics (CPMD) simulations, or by propagation on a hybrid quantum‐mechan