Citation: Lin Tong, Peng Bi-Xian, Zhong Hong-Peng, Hermn J.Geise. AMl-MO Study on the Structure and Electron Prpoerties of Squaraine Dyes[J]. Acta Physico-Chimica Sinica, 1998, 14(06): 493-500. doi: 10.3866/PKU.WHXB19980604
AMl-MO理论对方酸燃料结构和电子性质的研究
English
AMl-MO Study on the Structure and Electron Prpoerties of Squaraine Dyes
The structure and electron properties of 8 bis(5-substituent-2,3,3-trimethylindolen-2-ylidene)squaraines in ground state and singlet state were studied by AMI calculation. The (+)(-) sparkles were introduced in order to simulate the solvent interaction. The absorption maximum value was estimated by AMI-CI, and the results were close to the experimental values. The substituent effect on the absorption was discussed by comparing the difference of atomic charge densities between the and s1 states. Redox Potential in cyclic voltammetry exhibited two revevsible oxidation potentials, they are increased as the 5-substituent electron-donating ability. A od linear relationship was found between the first oxidation potential and the calculated ionization potential, and between the corrected experiment and values and calculated values of electron affinity.
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Key words:
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AMl-MO
- / Squaraine dye
- / Structure
- / Electron property
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