Self-Assembly of a Novel Cationic Porphyrin-Anthraquione Hybrid Investigated by Scanning Tunneling Microscopy

Gao, Ai Mei; Deng, Wenli; Chen, Hong Yu

doi:10.4028/www.scientific.net/amr.148-149.1273

Cited by 1 publication

(1 citation statement)

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“…[1][2][3] Amino-substituted anthraquinones are used to composite porphyrin-anthraquinone hybrids, which are efficient photocleavage agents of DNA. [4][5][6][7] The key to efficient photocleavage is the charge transfer efficiency. [8][9][10][11][12][13] The -NH 2 and -NO 2 groups play a role in a strong electronic donor and acceptor in intramolecular charge transfer, respectively.…”

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confidence: 99%

Theoretical study on twisted intramolecular charge transfer of 1-aminoanthraquinone in different solvents

Sun¹,

Zhang²,

Jiang³

et al. 2018

Chinese Phys. B

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The twisted intramolecular charge transfer and the excited state relaxation of 1-aminoanthraquinone (1-NH 2 -AQ) in different solvents are investigated using quantum chemical calculations in this paper. The geometries of the ground state are optimized both in gas and solvents based on the high-level ab initio calculations, the lowest excited singlet state geometry is optimized only in gas for simplicity. An intramolecular charge transfer property is substantiated by the large change of dipole moments between the S 0 and S 1 states. The mechanism of twisted intramolecular charge transfer is proposed by the conformational relaxation on the potential surface of the S 1 state. Quantum chemical calculations present that internal conversion and intersystem crossing are important approaches to the ultrafast deactivation of the S 1 state via the twisting of the amino group. The smaller energy difference between the S 0 and S 1 state shows that the internal conversion process is much faster in a polar solvent than in a nonpolar solvent. Energy intersections between the T 2 and S 1 state in cyclohexane and dioxane indicate a faster intersystem crossing process in them than in ethanol. These theoretical results agree well with the previous experimental results. Energy barriers are predicted on the potential surface of the S 1 state, and they have a positive correlation to solvent viscosity, and the timescale of twisted intra-molecular charge transfer in dioxane is predicted to be longer than in cyclohexane and ethanol.

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