DFT Calculation of Absorption Spectra for Planar Porphyrin Derivatives

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

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

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

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

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

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

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

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%)

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

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Paper Information

Category: Research Articles

Received: Apr. 29, 2021

Accepted: --

Published Online: Nov. 14, 2022

The Author Email: ZHOU Cai-hua (xbdxzch@126.com)

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

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

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

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

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

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

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