Table 4 The frontier molecular orbital energy ( EHOMO and ELUMO ) and energy gaps ( EL−H ) value ( eV ) of the Heme-XCP complexes.

From: Exploring the activation potential of heme for 2,4-dichlorophenol, 2,4,6-trichlorophenol, and pentachlorophenol

 

EHOMO

ELUMO

EL−H

Heme-2,4-DCP

-3.3418

-0.4963

2.8455

Heme-2,4,6-TCP

-3.3916

-0.9377

2.4539

Heme-PCP

-3.4727

-1.5010

1.9717

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