The MO Interaction in (Dithiophene[3,2-b:3',2'-d] cyclopentan-4-ylidene)fullerene[60]and Its Electronic Spectrum and Second-order Optical Property

Abstract

Abstract: On the basis of ZINDOmethods, according to the Sum-Over-States (SOS) formula, the program for the calculation of second-order optical susceptibility β has been devised. The MOinteraction in (dithiophene 3,2-b:3',2'-d cyclopentan-4-ylidene)fullerene 60 has been studied, moreover, the electronic spectrum and second-order optical susceptibility of this molecule have been calculated. The former is in good accordence with the experimental result, and the latter is a theoretical prediction.

Key words: Dithiophene[3,2-b',2'-d]cyclopentan-4-ylidene)fullerene[60], MO interaction, Electronic spectrum, Second-order optical susceptibility

CLC Number:

O644

TrendMD:

SUN Xiu-Yun, FENG Ji-Kang, TIAN Wei-Quan, REN Ai-Min, GE Mao-Fa, SUN Jia-Zhong . The MO Interaction in (Dithiophene[3,2-b:3',2'-d] cyclopentan-4-ylidene)fullerene[60]and Its Electronic Spectrum and Second-order Optical Property[J]. Chem. J. Chinese Universities, 1998, 19(11): 1789.

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The MO Interaction in (Dithiophene[3,2-b:3',2'-d] cyclopentan-4-ylidene)fullerene[60]and Its Electronic Spectrum and Second-order Optical Property

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