Density functional calculations were used to determine optimized geometries fornitrosyl-metalloporphyrin complexes of Fe(II),Co(II)and Mn(II).The optimized structures were found to be consistent with experimental data and previous computational predictions using single point density functional calculations. Vibrational frequencies for the N-0stretching mode were also calculated and shown to be consistent with experimental data. The nature of the bonding between the metal center and nitrosyl ligand is discussed in relation to the structure of the M-N-0 linkage. The results were found to be consistent with previous descriptions derived from the Fenske-Hall approximate molecular orbital method. Other interesting structural features in the optimized geometries are noted.
Graham, John P. and Davis, Robbie
"Density Functional Studies of the Structure and Bonding of Nitrosyl Metalloporphyrin Complexes,"
Journal of the Arkansas Academy of Science: Vol. 60
, Article 8.
Available at: http://scholarworks.uark.edu/jaas/vol60/iss1/8