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Quantum-Chemistry Centered Normal Coordinate Analysis (QCC-NCA)
Model [Fe(P)(MI)(NO)] has only C1 symmetry and hence,
about 18000 individual force constants
This is impossible to solve for conventional Normal Coordinate Analysis (NCA)
QCC-NCA: use DFT calculated force field as initial guess
Subdivide system into core (Fe-NO unit) and frame (porphyrin, MI)
Refine only selected force constants to reproduce the vibrations of the core
We have developed software to routinely perform these calculations
References:
N. Lehnert, F. Tuczek
"The Reduction Pathway of End-on Coordinated Dinitrogen: I. Vibrational Properties of
Mo/W-N2, -NNH and -NNH2 Complexes and Quantum Chemistry Assisted
Normal Coordinate Analysis"
Inorg. Chem. 1999, 38, 1659-1670
V. K. K. Praneeth, C. Näther, G. Peters, N. Lehnert
"Spectroscopic Properties and Electronic Structure of Five- and Six-Coordinate Iron(II)-Porphyrin
NO Complexes: Effect of the axial N-Donor Ligand"
Inorg. Chem. 2006, 45, 2795-2811
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