Structure and properties of bio-inorganic complexes
Calculation of the EPR and NMR parameters
Temperature dependence of paramagnetic NMR shifts and 2D-maps
EPR and NMR simulations and data processing
REFERENCES
N.V.Shokhirev, F.A.Walker. Calculation of EPR
parameters of transition-metal complexes using the many electron crystal field
model. In preparation.
N.V.Shokhirev. Many electron crystal field
model for magnetic properties of transition-metal complexes.
In preparation.
N.V.Shokhirev, F.A.Walker. Co- and counter-rotation
of magnetic axes and axial ligands in low- spin Ferriheme Systems.
J.Am.Chem.Soc.In press.
L.Banci, I.Bertini, C.Luchiant, R.Pierattelli,
N.V.Shokhirev, F.A.Walker. Analysis of the temperature dependence
of the and isotropic shifts of horse heart ferricytochrome c: Explanation
of Curie and anti-Curie temperature dependence in a common two-level framework.
In preparation.
J.H.Bowen, N.V.Shokhirev, A.M.Raitsimring,
D.H.Buttlaire,
and F.A.Walker. EPR Studies of the Dynamics of Rotation of Dioxigen
in Model Cobalt(II) Hemes and Cobalt-Containing Hybrid Hemoglobins.
J.Phys.Chem.B,v.101, p.8683-8691, 1997.
N.V.Shokhirev, T.Kh.Shokhireva, J.R.Polam,
C.T.Watson, K.Raffii, U.Simonis, and F.A.Walker. 2-D NMR Investigations
of axial ligands in six-coordinate low-spin Iron(III) a nd Cobalt (III)
tetraphenylporphyrinates having 2,6-phenyl substituents: Measurement of
rate constant from 1H EXSY cross-peak intensities.
J.Phys.Chem.A, v.101, p.2778-2786, 1997.
F.A.Walker, H.Nasri, I.Turowska-Tyrk, K.Mohanrao,
C.T.Watson, N.V.Shokhirev, P.G.Debrunner and W.R.Scheidt. p-Acid
Ligands in Iron(III) Porphyrinates. Characterezation of Low-Spin Bis(t-Butylisocyanide)
(porphyrinato)iron(III) Complexes Having (dxzdyz)4(dxy)1 Ground State.
J.Am.Chem.Soc., v. 118, p. 12109-12118, 1996.
M.J.M.Nesset, N.V.Shokhirev, P.D.Enemark,
S.E.Jacobson, and F.A.Walker. Models of the Cytochromes. Redox properties
and thermodynamic stabilities of Complexes of "Hindered" Iron(III)
and Iron(II) Tetraphenylporphyrinates with Substituted Pyridines and Imidazoles.
Inorg.Chem., v.35, p.5188-5200, 1996.
N.V.Shokhirev and F.A.Walker. Analysis
of the temperature dependence of the 1H contact shifts in low-spin Fe(III)
model hemes and heme proteins: explanation of"Curie" and "anti-Curie"
behavior within the same molecule. J.Phys.Chem.,
v.99, p.17795-17804, 1995.
P.Basu, N.V.Shokhirev, J.H.Enemark, and
F.A.Walker. NMR studies of Electron spin relaxation, Magnetic anisotropy,
hindered ligand rotation, Curie behavior and ligand exchange in some novel
oxomolybdemum(V)/iron(III) porphyrinate complexes. J.Am.Chem.Soc.,
v.117,p.9042-9055, 1995.
H.Tan, U.Simonis, N.V.Shokhirev, F.A.Walker.
Substituent effects on the orbital preferred for electron spin delocalization
in two paramagnetic low-spin iron(III) porphyrins: mapping the spin density
distribution at the pyrrole positions by 1H COSY and NOESY techniques.
J.Am.Chem.Soc. v.116, p.5784, 1994.
A.M.Raitsimring, P.Basu, N.V.Shokhirev,
J.H.Enemark. EPR studies of weakly coupled oxomolybdenum (V) and
low-spin iron (III) porphyrin centers. Appl.Magn.Reson.,
v.9, p.173-192, 1995.
PROGRAMS
N.V.Shokhirev. CFCISO (for Windows) : the program
for ab initio - level MO CI calculations of g-tensors and dipolar paramagnetic
NMR shifts. University of Arizona, Tucson, 1997.
N.V.Shokhirev, F.A.Walker. TDF (for
Windows):
processing of temperature dependence of paramarnetic NMR shifts. University
of Arizona, Tucson, 1997.
N.V.Shokhirev.
CFSOCI for DOS : the program
for ab initio - level MO CI calculations of g-tensors and dipolar paramagnetic
NMR shifts. University of Arizona, Tucson, 1997
N.V.Shokhirev, F.A.Walker.
CFSOCI for Windows : the program
for Crystal-Field MO CI 1-electron calculations of g-tensors
. University of Arizona, Tucson, 1998.
N.V.Shokhirev, F.A.Walker. TDF for
DOS and Widows :
processing of temperature dependence of paramarnetic NMR shifts. University
of Arizona, Tucson, 1995.
N.V.Shokhirev. ChemEx : processing
of 2D-NMR measurements, extracting of chemical exchange rate constants.
University of Arizona, Tucson, 1995.
N.V.Shokhirev, A.Raitsimring. PAIRSIM:
The program for simulation of EPR spectra of radical pairs with arbitrary
g- and HFI-tensors, dipole and exchange interaction. University
of Arizona, Tucson, 1993-94.
N.V.Shokhirev. CFCISO (for DOS) : the program
for ab initio - level MO CI calculations of g-tensors and dipolar paramagnetic
NMR shifts. University of Arizona, Tucson, 1995-96.
N.V.Shokhirev. MPORPH (for DOS)
: calculations of the electronic structure and spin density distribution in porphyrin complexes.
University of Arizona, Tucson, 1993-94.
1. W.Naumann, N.V.Shokhirev, A.Szabo.
The exact asymptoyic relaxation of pseudo-first order reversible reactions.
Phys.Rev.Lett. v.79, p. 3074-3077, 1997.
2. A.I.Burshtein and N.V.Shokhirev.
Viscosity and free energy dependence of photochemical charge separation.
J.Phys.Chem. A, v.101, p. 25-30, 1997. Back to Nikolai's Page
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