Geometrical and ground state electronic structures of nitrosylcobalt complexes (RNCHCHNR)Co(NO)(CO) (R = isopropyl, 2,6-diisopropylphenyl or p-tolyl) from experiment and DFT-calculations

, , , , , und . Zeitschrift fuer Anorganische und Allgemeine Chemie 628 (11): 2360--2364 (2002)


(RN:CHCH:NR)Co(NO)(CO), R = iso-Pr (1), 2,6-diisopropylphenyl (2) and p-tolyl (3), were synthesized and spectroscopically characterized. Compds. 1 and 2 could be crystd. for x-ray structure anal., CO/NO disorder was obsd. for 1. The results indicate a negligible amt. of charge transfer from the Co(NO)(CO) moiety to the 1,4-diazabutadiene acceptor ligands in the ground state, in agreement with DFT calcns. on 1 and as similarly reported for related 1,4-diaza-1,3-butadiene complexes of Ni(CO)2 and Fe(NO)2. on SciFinder(R)

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