DFT Calculation of Absorption Spectra for Planar Porphyrin Derivatives

Cai-hua ZHOU; Xiao DING

doi:10.3964/j.issn.1000-0593(2022)06-1769-05

Journals >Spectroscopy and Spectral Analysis >Volume 42 >Issue 6 >Page 1769 > Article

Spectroscopy and Spectral Analysis
Vol. 42, Issue 6, 1769 (2022)

DFT Calculation of Absorption Spectra for Planar Porphyrin Derivatives

Cai-hua ZHOU^* and Xiao DING

Author Affiliations

College of Chemistry and Chemical Engineering, Xianyang Normal University, Xianyang 712000, China

show less

DOI: 10.3964/j.issn.1000-0593(2022)06-1769-05 Cite this Article

Cai-hua ZHOU, Xiao DING. DFT Calculation of Absorption Spectra for Planar Porphyrin Derivatives[J]. Spectroscopy and Spectral Analysis, 2022, 42(6): 1769 Copy Citation Text

show less

The molecular structure of earing-porphyrin; (b): The molecular structure of trisulfo-phthalocyanine; (c): The molecular structure of trisulfo-phthalocyanine Ni(Ⅱ)

Fig. 1. The molecular structure of earing-porphyrin; (b): The molecular structure of trisulfo-phthalocyanine; (c): The molecular structure of trisulfo-phthalocyanine Ni(Ⅱ)

Download full size | View in the Article

Fig. 2. The absorption spectra of earing-porphyrin (a), trisulfo-phthalocyanine (b) and trisulfo-phthalocyanine (c)

Download full size | View in the Article

Fig. 3. The frontier orbital populations of earing-porphyrin (a), trisulfo-phthalocyanine (b) and trisulfo-phthalocyanine (c)

Download full size | View in the Article

	Molecules	(a)	(b)	(c)
Bond Lengths	N(2)—C(1)	1.385	1.385	1.392
	C(3)—C(4)	1.402	1.415	1.411
	N(5)—C(6)	1.382	1.384	1.375
	C(7)—C(8)	1.409	1.413	1.407
Bond Angles	C(1)—N(9)—C(3)	125.1	124.7	110.5
	C(5)—N(6)—C(7)	123.2	123.2	117.4
	C(9)—N(10)—C(11)	124.9	125.2	129.1
Dihedral Angles	N(1)—N(3)—N(13)—N(15)	174.9	176.4	120.6

Table 1. The partial bond length and band angles of prophyrining for three types of propyrins derivatives

View in the Article

Mole cules	Electronic transitions	E/eV	f	Main configurations	Cal.λ_max/nm	Expl λ_max/nm
a	S₀—S₁	1.621 8	0.284 1	H>L (+88%), H>L+1(6%)	939.14	1 100^[8]
	S₀—S₂₀	2.128 8	1.019 3	H-14>L (51%), H-6>L+1(14%)	393 (Soret)	431 (Soret)^[8]
b	S₀—S₁	1.893 9	0.265 8	H>L (+97%)	657	612^[9]
	S₀—S₂₉	3.466 6	1.034 3	H-10>L+1(+62%) H-7>L+1(6%)
c	S₀—S₁	1.802 3	0.244 2	H>L (+96%)	712	693^[10]
	S₀—S₂₉	3.074 1	1.186 8	H-12>L+1(+56%)
				H-9>L+0(30%)

Table 2. The smallest and the strongest excited energies of earing-porphyrin (a) and trisulfo-phthalocyanine (b) and (c)

Cai-hua ZHOU, Xiao DING. DFT Calculation of Absorption Spectra for Planar Porphyrin Derivatives[J]. Spectroscopy and Spectral Analysis, 2022, 42(6): 1769

Download Citation

Tools

Save the article for my favorites

Paper Information