Citation: Ying LIU, Yong Jun LIU, Cheng Bu LIU. Theoretical Studies on Electronic Spectra and Second-order Non-linear Optical Properties of N-methyl-2-(2'-thiophene)-pyrrolo [3,4]C₆₀[J]. Chinese Chemical Letters, ;2001, 12(8): 719-722. shu

Theoretical Studies on Electronic Spectra and Second-order Non-linear Optical Properties of N-methyl-2-(2'-thiophene)-pyrrolo [3,4]C₆₀

1.
Department of Chemistry, Qufu Normal University, Qufu 273165;
2.
Institute of Theoretical Chemistry, Shandong University, Jinan 250100

Received Date: 24 December 2000

Fund Project: This work was supported by the National Natural Science Foundation of China (No.29873025)

By using AM1 method, the structures and electronic properties of N-methyl-2-(2'-thio-phene)-pyrrolo [3,4]C₆₀ (MTPC) and N-methyl-pyrrolo [3,4]C₆₀ (MPC) have been studied. Based on the AM1 geometry optimizing, the electronic spectra and second-order nonlinear optical polarizabil-ities (β) of MTPC and MPC were calculated by using INDO/SCI method combined with Sum-Over-States (SOS) expression.
- C₆₀ derivatives,
- electronic spectra,
- and second-order nonlinear optical properties.
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