Molecular modeling and a detailed spectroscopic characterization of the macrocyclic complex [Co(dohpn)(CN)(2)] (dohpn=2,3,9,10-tetramethyl-1,4,8,11-tetraazaundecane-1,3,8,10-tetraen-11-ol-1-olate and py=pyridine) is herein presented. Structural, electronic and vibrational features are discussed and assignments were proposed on the basis of semi-empirical (molecular mechanics, ZINDO/S and PM3) calculations.
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| http://dx.doi.org/10.1016/j.saa.2006.01.013 | DOI Listing |
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