Chem. J. Chinese Universities ›› 1989, Vol. 10 ›› Issue (1): 72.
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Li Zhiru, Wu Yanhuo, Sun Jiazhong
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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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Li Zhiru, Wu Yanhuo, Sun Jiazhong . Theoretical Study of UV Spectra for Nitrophenylpolysilanes[J]. Chem. J. Chinese Universities, 1989, 10(1): 72.
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