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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
Author(s) -
Sieger Monika,
Hübler Klaus,
Scheiring Thomas,
Sixt Torsten,
Zalis Stanislav,
Kaim Wolfgang
Publication year - 2002
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/1521-3749(200211)628:11<2360::aid-zaac2360>3.0.co;2-l
Subject(s) - isopropyl , chemistry , moiety , ground state , crystallography , stereochemistry , medicinal chemistry , physics , atomic physics
The new complexes (RN=CH‐CH=NR)Co(NO)(CO), R = isopropyl ( 1 ), 2,6‐diisopropylphenyl ( 2 ) and p ‐tolyl ( 3 ), were synthesized and spectroscopically characterized. Compounds 1 and 2 could be crystallized for X‐ray structure analysis, CO/NO disorder was observed for 1 . The results indicate a negligible amount of charge transfer from the Co(NO)(CO) moiety to the 1, 4‐diazabutadiene acceptor ligands in the ground state, in agreement with DFT calculations on 1 and as similarly reported for related 1, 4‐diaza‐1, 3‐butadiene complexes of Ni(CO) 2 and Fe(NO) 2 .