Symmetry and Bonding in Metalloporphyrins. A Modern Implementation for the Bonding Analyses of Five- and Six-Coordinate High-Spin Iron(III)−Porphyrin Complexes through Density Functional Calculation and NMR Spectroscopy

2003 ◽  
Vol 125 (22) ◽  
pp. 6774-6783 ◽  
Author(s):  
Ru-Jen Cheng ◽  
Ping-Yu Chen ◽  
Timothy Lovell ◽  
Tiqing Liu ◽  
Louis Noodleman ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
High Spin ◽  
Density Functional ◽  
Density Functional Calculation ◽  
High Spin Iron

Carbon-13 NMR spectroscopy of high-spin iron(II) porphyrin complexes

1983 ◽  
Vol 22 (2) ◽  
pp. 360-362 ◽  
Author(s):  
Ataollah Shirazi ◽  
Eric Leum ◽  
Harold M. Goff
Keyword(s):  
Nmr Spectroscopy ◽  
High Spin ◽  
High Spin Iron

Combined Mössbauer Spectral and Density Functional Theory Determination of the Magnetic Easy-Axis in Two High-Spin Iron(II) 2-Pyrazinecarboxylate Complexes

2009 ◽  
Vol 48 (17) ◽  
pp. 8173-8179 ◽  
Author(s):  
Gary J. Long ◽  
Stefania Tanase ◽  
Françoise Remacle ◽  
Ganga Periyasamy ◽  
Fernande Grandjean
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
Density Functional ◽  
Easy Axis ◽  
Functional Theory ◽  
Magnetic Easy Axis ◽  
High Spin Iron

Anisotropic gap of superconductingCaC6: A first-principles density functional calculation

2007 ◽  
Vol 75 (2) ◽  
Author(s):  
A. Sanna ◽  
G. Profeta ◽  
A. Floris ◽  
A. Marini ◽  
E. K. U. Gross ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Calculation

Band structure and optical properties of SbSeI: density-functional calculation

2007 ◽  
Vol 244 (10) ◽  
pp. 3673-3683 ◽  
Author(s):  
Harun Akkus ◽  
Ali Kazempour ◽  
Hadi Akbarzadeh ◽  
Amirullah M. Mamedov
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Density Functional Calculation
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