
QuantumChemistry Centered Normal Coordinate Analysis (QCCNCA)
Model [Fe(P)(MI)(NO)] has only C_{1} symmetry and hence,
about 18000 individual force constants
This is impossible to solve for conventional Normal Coordinate Analysis (NCA)
QCCNCA: use DFT calculated force field as initial guess
Subdivide system into core (FeNO 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 Endon Coordinated Dinitrogen: I. Vibrational Properties of
Mo/WN_{2}, NNH and NNH_{2} Complexes and Quantum Chemistry Assisted
Normal Coordinate Analysis"
Inorg. Chem. 1999, 38, 16591670
V. K. K. Praneeth, C. Näther, G. Peters, N. Lehnert
"Spectroscopic Properties and Electronic Structure of Five and SixCoordinate Iron(II)Porphyrin
NO Complexes: Effect of the axial NDonor Ligand"
Inorg. Chem. 2006, 45, 27952811
F. Paulat, T. C. Berto, S. DeBeer George, L. Goodrich, V. K. K. Praneeth, C. D. Sulok, N. Lehnert
"The Vibrational Assignments of SixCoordinate Ferrous Heme Nitrosyls: New Insight from Nuclear Resonance
Vibrational Spectroscopy"
Inorg. Chem. 2008, 47, 1144911451
N. Lehnert, M. G. I. Galinato, F. Paulat, G. B. RichterAddo, W. Sturhahn, N. Xu, J. Zhao
"Nuclear Resonance Vibrational Spectroscopy applied to [Fe(OEP)(NO)]: the Vibrational Assignments of
FiveCoordinate Ferrous Heme Nitrosyls and Implications for Electronic Structure"
Inorg. Chem. 2010, 49, 41334148
N. Lehnert, J. T. Sage, N. Silvernail, W. R. Scheidt, E. E. Alp, W. Sturhahn, J. Zhao
"Oriented SingleCrystal Nuclear Resonance Vibrational Spectroscopy of [Fe(TPP)(MI)(NO)]: Quantitative
Assessment of the trans Effect of NO"
Inorg. Chem. 2010, 49, 71977215
