. Author manuscript; available in PMC: 2009 Dec 25.

Published in final edited form as: J Med Chem. 2008 Dec 25;51(24):8000–8011. doi: 10.1021/jm8011257

Table 2.

B3LYP/cc-pVDZ Energies Substrates and Heme-Substrate Complexes for Core Structures Shown in Figure 5.

Linkage	Substrate Energy^a)	Type II Energy^b)	Solvation Energy^c)
Para	−649.207	−2135.127	−10.23
Meta	−649.208	−2135.126	−9.87
Ortho	−649.344	Not stable.	−8.03

^a)

Energies in Hartrees for the para, meta and ortho linked core structures in Figure 5.

^b)

Energies in Hartrees for each core structure coordinated to the Heme.

^c)

PCM solvation energies on kcal/mol for the different linkages with the dielectric set to that of water.