ZINDO/S and PM3 calculations for a biscyanide alpha-iminooxime cobalt macrocyclic complex.
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.
Cavichiolo
Leandro J
LJ
Departamento de Química, Universidade Federal do Paraná, Centro Politécnico, C.P. 19081, 81531-990 Curitiba, PR, Brasil.
Hasegawa
Tai
T
Nunes
Fábio S
FS