Biochemistry Research International / 2009 / Article / Tab 1

Research Letter

What Differs on the Enzymatic Acetylation Mechanisms for Arylamines and Arylhydrazines Substrates? A Theoretical Study

Table 1

The energies of the frontier orbitals.

Energy/a.u.HOMO-2HOMO-1HOMOLUMOLUMO+1LUMO+2 𝐸 ( 𝐿 - ( 𝐻 ) a )

PABA βˆ’ 0 . 4 4 6 9 βˆ’ 0 . 3 6 3 6 βˆ’ 0 . 3 1 8 3 0 . 0 5 3 6 0 . 0 6 6 0 0 . 0 7 4 9 0 . 3 7 9 1
4-MA βˆ’ 0 . 4 3 6 6 βˆ’ 0 . 3 3 9 8 βˆ’ 0 . 2 8 9 0 0 . 0 6 9 3 0 . 0 8 1 5 0 . 0 8 6 3 0 . 3 5 8 3
4-AS βˆ’ 0 . 4 5 9 7 βˆ’ 0 . 3 4 4 3 βˆ’ 0 . 3 2 4 4 0 . 0 5 2 5 0 . 0 6 2 7 0 . 0 7 2 9 0 . 3 7 6 9
5-AS βˆ’ 0 . 4 4 1 9 βˆ’ 0 . 3 6 4 1 βˆ’ 0 . 2 9 2 4 0 . 0 6 1 1 0 . 0 6 1 9 0 . 0 6 9 7 0 . 3 5 3 5
INZ βˆ’ 0 . 4 1 6 2 βˆ’ 0 . 3 8 5 0 βˆ’ 0 . 3 4 8 4 0 . 0 5 9 9 0 . 0 6 5 5 0 . 0 7 8 7 0 . 4 0 8 3
HDZ βˆ’ 0 . 3 8 2 2 βˆ’ 0 . 3 6 6 4 βˆ’ 0 . 3 1 7 1 0 . 0 5 9 0 0 . 0 6 0 5 0 . 0 6 5 6 0 . 3 7 6 1

( 𝐚 ) 𝐸 ( 𝐿 - 𝐻 ) refers to the energy difference between HOMO and LUMO.

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