Axial ligand effects on iron and manganese porphyrins: Extended hückel calculations of cyt p450 analogs and of O2 binding to iron and manganese

2009 ◽  
Vol 16 (S6) ◽  
pp. 73-87 ◽  
Author(s):  
Louise Karle Hanson
Keyword(s):  
Axial Ligand ◽  
Manganese Porphyrins ◽  
Ligand Effects ◽  
Extended Hückel ◽  
Extended Hückel Calculations ◽  
Iron And Manganese ◽  
O2 Binding

Axial Ligand Effects on the Redox Reactions of Manganese Porphyrins

1999 ◽  
Vol 46 (2) ◽  
pp. 221-227 ◽  
Author(s):  
Chi-Hong Chang ◽  
Shu-Hua Cheng ◽  
Y. Oliver Su
Keyword(s):  
Redox Reactions ◽  
Axial Ligand ◽  
Manganese Porphyrins ◽  
Ligand Effects

scholarly journals Extended Hückel Calculations in Spectral and Magnetic Studies of Two Distortion Isomers of Bis(1,3-diaminobutane)copper(II) Perchlorate.

1995 ◽  
Vol 49 ◽  
pp. 585-588 ◽  
Author(s):  
Rolf Uggla ◽  
Milan Melník ◽  
Jaana Valo ◽  
Aarne Pajunen ◽  
Markku R. Sundberg ◽  
...  
Keyword(s):  
Magnetic Studies ◽  
Extended Hückel ◽  
Extended Hückel Calculations

Relativistically parameterized extended Hückel calculations

1981 ◽  
Vol 43 (3) ◽  
pp. 557-580 ◽  
Author(s):  
P. Pyykkö ◽  
L. Wiesenfeld
Keyword(s):  
Extended Hückel ◽  
Extended Hückel Calculations

A Modified Extended Hückel Calculations For Q1D-Graphites

1990 ◽  
Vol 214 ◽  
Author(s):  
D. Raković ◽  
R. Kostić ◽  
S. Krstić ◽  
I. Davidova ◽  
B. L. Fayfel ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Of States ◽  
Computational Results ◽  
Two Dimensional ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Energy Gaps ◽  
Extended Hückel ◽  
Extended Hückel Calculations

ABSTRACTIn this paper we have computed electronic density of states for several Q1D graphites: polyacene (PA), polyacenacene (PAA), polyphenanthrene (PP), polyphenanthrophenanthrene (PPhP), and polyperinaphthalene (PPN). The modified extended Hiickel method for finite Q1D chains has been adopted. The change of the electronic properties due to the growth of the Q1D-graphites toward the two-dimensional direction, starting from trans-polyacetylene, cis-polyacetylene or poly(p-phenylene), is discussed. Our calculations show that PA, PAA, and PPN are intrinsic conductors, while PP and PPh are semiconductors with energy gaps of 1,4 eV and 0,8 eV, respectively. The comparison with other computational results is presented.

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