Citation: ZHU Qian, CAO Chao-Tun, CAO Chen-Zhong. Extension and Application of Excited-State Constants of meta-Substituents[J]. Acta Physico-Chimica Sinica, ;2017, 33(4): 729-735. doi: 10.3866/PKU.WHXB201611291 shu

Extension and Application of Excited-State Constants of meta-Substituents

Key Laboratory of Theoretical Organic Chemistry and Function Molecule, Ministry of Education, Hunan Provincial University Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, Hunan Province, P. R. China

Received Date: 13 October 2016
Revised Date: 29 November 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21272063, 21672058), Scientific Research Fund of Hunan Provincial Education Department, China (14C0466), and Natural Science Foundation of Hunan Province, China (14JJ3112).

Seven series of 3,4'-disubstituted stilbenes were synthesized, with meta-substituents X (m-XSBYp) including: NO₂, I, CHCH₂, Ph, Et, NMe₂, and CCH (m-XSBY-p). The longest wavelength maximum λ_max (nm) in ultraviolet absorption spectra of the compounds were measured. A quantitative correlation analysis was performed in terms of energy, the V_max (cm^-1) for 3,4'-disubstituted stilbenes. The excited-state substituent constants σ_CC(m)^ex of the seven meta-substituents were determined by curve-fitting. The constants σ_CC^ex of the metaand para-substituents were compared with their Hammett constants σ. The results indicated that σ_CC^ex and σ express the substituent electrostatic effects in the excited-and ground-states, respectively. In addition, 10 samples of aryl Schiff bases and 14 samples of 3,3'-disubstituted stilbenes with meta-substituents X were synthesized, and their λ_max,pred. were predicated based on the obtained constants σ_CC(m)^ex. These results showed that the λ_max,pred. values agreed well with the experimental values, and confirmed the reliability of the obtained σ_CC(m)^ex values. We also collected V_max values of 225 samples of disubstituted stilbenes and disubstituted benzenes and established a general quantitative equation to express the change regularity of their V_max.
- Excited-state substituent constant,
- meta-Substituent,
- Ultraviolet absorption spectrum,
- Stilbene,
- Aryl Schiff base
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