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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
F. Paulat, T. C. Berto, S. DeBeer George, L. Goodrich, V. K. K. Praneeth, C. D. Sulok, N. Lehnert
"The Vibrational Assignments of Six-Coordinate Ferrous Heme Nitrosyls: New Insight from Nuclear Resonance
Vibrational Spectroscopy"
Inorg. Chem. 2008, 47, 11449-11451
N. Lehnert, M. G. I. Galinato, F. Paulat, G. B. Richter-Addo, W. Sturhahn, N. Xu, J. Zhao
"Nuclear Resonance Vibrational Spectroscopy applied to [Fe(OEP)(NO)]: the Vibrational Assignments of
Five-Coordinate Ferrous Heme Nitrosyls and Implications for Electronic Structure"
Inorg. Chem. 2010, 49, 4133-4148
N. Lehnert, J. T. Sage, N. Silvernail, W. R. Scheidt, E. E. Alp, W. Sturhahn, J. Zhao
"Oriented Single-Crystal Nuclear Resonance Vibrational Spectroscopy of [Fe(TPP)(MI)(NO)]: Quantitative
Assessment of the trans Effect of NO"
Inorg. Chem. 2010, 49, 7197-7215
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