Chem. J. Chinese Universities ›› 1989, Vol. 10 ›› Issue (1): 72.

• Articles • Previous Articles     Next Articles

Theoretical Study of UV Spectra for Nitrophenylpolysilanes

Li Zhiru, Wu Yanhuo, Sun Jiazhong   

  1. Institute of Theoritical Chemisty, Jilin University, Changchun
  • Received:1987-07-21 Online:1989-01-24 Published:1989-01-24

Abstract: The UV spectra of p-NO2-m-(SiMem-3)n(SiMe3)nand m-NO2-ph (SiMem-3) (SiMe3)msystems (m= 1, n=0,1,2; m=2n= 1) are analyzed by means of the EHMO-CI-SPIN-FREE method with four orbital model. The first, second and third absorpt on bands arise in essence from π→π* transitions. Furthermore, the d atomic orbital of silicon chain may play an important role in the red shift of first absorption bands of p-NO2-ph(SiMe3-m)n, (SiMe3)msystem. This can be considered due to two effects. One of them is the conjugation of d orbital (πd(Si)) with π*(ph) in LUMO. The other is the changing of electronic repulsion by changing d orbital and NO2group components in LUMO.

Key words: Nitrophenylpo lysilanes, EHMO-Cl, d-Orbital (Si)

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