. 2022 Mar 15;8(3):e09087. doi: 10.1016/j.heliyon.2022.e09087

Table 11.

EC and E⁽²⁾ data calculated for Fe-complexation process.

	EC	E⁽²⁾ energy
Fe+ON(SSBO)^b	Fe:[core]4s^1.513d^6.49	−
	O5:[core]2s^1.742p^5.123p^0.01	−
	O8:[core]2s^1.742p^5.123p^0.01	−
Fe@ON(SSBO)^a	Fe:[core]4s^1.503d^6.514p^0.06	−
	O5:[core]2s^1.732p^4.883p^0.01	LP(O5)→LP*(Fe)(42.02 kca.mol⁻¹)
	O8:[core]2s^1.732p^4.883p^0.01	LP(O8)→LP*(Fe)(48.88 kcal.mol⁻¹)
Fe+N=C(SSBO)^b	Fe:[core]4s^1.513d^6.49	−
	N3:[core]2s^1.512p^4.383p^0.00	−
	N4:[core]2s^1.512p^4.383p^0.01	−
Fe@N=C(SSBO)^a	Fe:[core]4s^1.513d^6.514p^0.03	−
	N3:[core]2s^1.472p^4.313p^0.00	LP(N3)→LP*(Fe)(12.83 kcal.mol⁻¹)
	N4:[core]2s^1.472p^4.313p^0.00	LP(N4)→LP*(Fe)(14.41 kcal.mol⁻¹)
Fe+ON(SSBM)^b	Fe:[core]4s^1.513d^6.49	−
	O5:[core]2s^1.582p^5.013p^0.01	−
	O8:[core]2s^1.582p^5.013p^0.01	−
Fe@ON(SSBM)^a	Fe:[core]4s^0.813d^6.834p^0.03	−
	O5:[core]2s^1.722p^4.733p^0.01	LP(O5)→LP*(Fe)(84.51 kcal.mol⁻¹)
	O8:[core]2s^1.722p^4.733p^0.01	LP(O8)→LP*(Fe)(83.96 kcal.mol⁻¹)
Fe+N=C(SSBM)^b	Fe:[core]4s^1.513d^6.49	−
	N3:[core]2s^1.412p^5.093p^0.01	−
	N4:[core]2s^1.412p^5.093p^0.01	−
Fe@N=C(SSBM)^a	Fe:[core]4s^0.413d^7.084p^0.06	−
	N3:[core]2s^1.372p^4.083p^0.01	LP(N3)→LP*(Fe)(23.31 kcal.mol⁻¹)
	N4:[core]2s^1.372p^4.083p^0.01	LP(N4)→LP*(Fe)(22.34 kcal.mol⁻¹)
Fe + ON(SSBP)^b	Fe:[core]4s^1.513d^6.49	−
	O5:[core]2s^1.582p^5.003p^0.01	−
	O8:[core]2s^1.582p^5.003p^0.01	−
Fe@ON(SSBP)^a	Fe:[core]4s^0.923d^6.814p^0.04	−
	O5:[core]2s^1.702p^4.733p^0.01	LP(O5)→LP*(Fe)(74.92 kcal.mol⁻¹)
	O8:[core]2s^1.782p^4.753p^0.01	LP(O8)→LP*(Fe)(73.96 kcal.mol⁻¹)
Fe+ N=C(SSBP)^b	Fe:[core]4s^1.513d^6.49	-
	N3:[core]2s^1.422p^5.113p^0.00	-
	N4:[core]2s^1.422p^5.113p^0.00	-
Fe@N=C(SSBP)^a	Fe:[core]4s^0.413d^7.054p^0.06	-
	N3:[core]2s^1.352p^4.033p^0.00	LP(N3)→LP*(Fe)(19.54 kcal.mol⁻¹)
	N4:[core]2s^1.352p^4.053p^0.00	LP(N4)→LP*(Fe)(19.00 kcal.mol⁻¹)

After complexation.

Before complexation.