Density functional theory studies on the excited-state properties of Bilirubin molecule

Yuan-Yuan Li; Zhu-Bin Hu; Hai-Tao Sun; Zhen-Rong Sun

doi:10.7498/aps.69.20200518

Journals >Acta Physica Sinica >Volume 69 >Issue 16 >Page 163101-1 > Article

Acta Physica Sinica
Vol. 69, Issue 16, 163101-1 (2020)

Density functional theory studies on the excited-state properties of Bilirubin molecule

Yuan-Yuan Li, Zhu-Bin Hu, Hai-Tao Sun^*, and Zhen-Rong Sun^*

Author Affiliations

State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200241, China

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DOI: 10.7498/aps.69.20200518 Cite this Article

Yuan-Yuan Li, Zhu-Bin Hu, Hai-Tao Sun, Zhen-Rong Sun. Density functional theory studies on the excited-state properties of Bilirubin molecule[J]. Acta Physica Sinica, 2020, 69(16): 163101-1 Copy Citation Text

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Fig. 1. The molecular structure of bilirubin studied in this work.

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Percentages of exact-exchange (eX%) included in various density functionals as a function of intereletronic distance (r12, Bohr).

Fig. 2. Percentages of exact-exchange (eX%) included in various density functionals as a function of intereletronic distance (r₁₂, Bohr).

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Fig. 3. Diagram of hole-electron distribution for the lowest singlet excited state (isovalue=0.001).

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Fig. 4. The divided three fragments of bilirubin molecule and contribution of each fragment to the hole and electron for the lowest singlet excited state.

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Fig. 5. Diagram of electron transfer matrix for each fragment of lowest singlet excited state of bilirubin molecule.

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Basis set	E_VA/eV
	CAM-B3 LYP		RI-ADC(2)
	PCM	GAS	COSMO	GAS
^aExperimental values are taken from Refs. [12,53].
def-SV(P)	2.98	3.11	2.80	2.97
def-TZVP	2.91	3.05	2.69	2.86
def2-TZVP	2.90	3.04	—	2.81
EXP ^a	2.73	—	—	—

Table 1. Influence of basis set on the calculated vertical excitation energy (E_VA).

	ω	E_VA/eV	f(S₁)	AE/eV	RE/%	E_VE/eV	AE/eV	RE/%
^aExperimental values are taken from Refs. [12,53].
PBE	—	1.83	0.02	-0.90	33	1.68	-0.71	30
B3LYP	—	2.48	0.12	-0.25	9	2.25	-0.14	6
MN15	—	2.81	1.21	0.08	3	2.40	0.01	0.4
M062X	—	2.91	1.30	0.18	7	2.46	0.07	3
M06HF	—	3.12	1.42	0.39	14	2.52	0.13	6
CAM-B3LYP	0.330	2.91	1.33	0.18	7	2.45	0.06	3
LC-ωPBE	0.400	3.11	1.43	0.38	14	2.54	0.15	6
ω B97XD	0.200	2.94	1.36	0.21	8	2.46	0.07	3
M11	0.250	3.01	1.40	0.28	10	2.49	0.10	4
LC-ω PBE*	0.178	2.76	1.20	0.03	1	2.36	-0.03	1
ω B97XD*	0.137	2.85	1.28	0.12	4	2.43	0.04	2
B2 GPPLYP	—	2.92	1.13	0.19	7	—	—	—
RI-ADC(2)	—	2.69	1.06	-0.04	1	—	—	—
EXP^a	—	2.73	—	—	—	2.39	—	—

Table 2. Vertical absorption energies (E_VA)_,oscillator strength (f) and vertical emission energies (E_VE) of bilirubin and the absolute errors and relative errors compared to the available experimental data.

	Electron transfer between fragments
	1	2	3
1	0.109	0.418	0.002
2	0.095	0.364	0.002
3	0.002	0.008	0.000
Net change of each fragment	–0.323	0.329	–0.006

Table 3. Net change of each fragment and electron transfer between fragments for lowest singlet excited state of bilirubin molecule.

Yuan-Yuan Li, Zhu-Bin Hu, Hai-Tao Sun, Zhen-Rong Sun. Density functional theory studies on the excited-state properties of Bilirubin molecule[J]. Acta Physica Sinica, 2020, 69(16): 163101-1

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