کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1328373 | 977569 | 2006 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: The electronic structures of all trans form of permethyl-oligosilane radical cation with longer chain: A density functional theory study The electronic structures of all trans form of permethyl-oligosilane radical cation with longer chain: A density functional theory study](/preview/png/1328373.png)
Hybrid density functional theory (DFT) calculations have been carried out for neutral, radical cation and dication of permethyl-oligosilane, Sin(CH3)2n+2 (n = 4–30), to elucidate the electronic structures at ground and low-lying excited states. It was found that a hole is distributed in both the Si–Si skeleton (main chain) and methyl group (side chain) in the case of shorter chain-lengths below n = 6, whereas the spin density (hole) in the methyl group becomes significantly smaller in longer chain-lengths (n > 7). The IR-band of radical cation were assigned on the basis of theoretical calculations.
DFT calculations have been carried out for neutral, radical cation and dication of permethyl-oligosilane, Sin(CH3)2n+2 (n = 4–30), to elucidate the electronic structures at ground and low-lying excited states. The spin distribution in the oligosilanes was determined. Also, IR-band of radical cation was assigned on the basis of theoretical calculations.Figure optionsDownload as PowerPoint slide
Journal: Journal of Organometallic Chemistry - Volume 691, Issue 26, 15 December 2006, Pages 5525–5530