Theory

Theoretical background

Hückel Molecular Orbital Theory

• Classical Hückel Theory
• Heteroatomic Systems

Modeling of Complexes with Simple  Hückel Method

• -type d-orbitals
• d -"atoms" 

NMR Spectra

• Diamagnetic shifts
• Contact shifts
• Dipolar shifts

References

1. Nikolai V. Shokhirev and F. Ann Walker, "The effect of axial ligand plane orientation on the contact and pseudocontact shifts of low-spin ferriheme proteins". JBIC (1998)3:581-594.
2. Nikolai V. Shokhirev and F. Ann Walker, "Co- and Counterrotation of Magnetic axes and Axial Ligands in Low-Spin Ferriheme Systems". JACS (1998)120:981-990.

| Hückel MO | Complexes | NMR |

| Download | Read Me | Manual | Theory |

nikolai@shokhirev.com

© N. V. Shokhirev and F. A. Walker 2002-2003. All rights reserved.