Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/23319
Title: Stability and semi-conductive property of some derivatives of mono-and di-silole: A theoretical study
Authors: Nguyen, Van Trang
Tran, Ngoc Dung
Tran, Thi Thoa
Dinh, Thi Mai Thanh
Nguyen, Thi Minh Hue
Keywords: Derivatives of mono-silole
Derivatives of disilole
DFT
HOMO
LUMO
Issue Date: 2019
Series/Report no.: Vietnam Journal of Chemistry;№ 57(04) .- Page 507-513
Abstract: Forty - two derivatives of mono- and di- siloles have been studied by the density functional theory (DFT). The substituents consist of the electron donating groups (methyl, ethyl) and withdrawing groups (F, Cl, Br). The obtained calculations agree well with the experiment (the largest deviation of 1.59 % of the experimental value). Besides, the result also showed that the attachment of the substituents enhances the semi-conductive propertics of the derivatives. In addition, effects of the electron withdrawing groups on the stability and semi-conductivity are better than these of the electron donating groups. Interestingly, the Br-substituent occupies the most outstanding position.
URI: http://dspace.ctu.edu.vn/jspui/handle/123456789/23319
ISSN: 2525-2321
Appears in Collections:Vietnam Journal of Chemistry

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