کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1517191 | 1511603 | 2008 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Organic radical molecular solids based on [(TCNQ)n]â (n=1 or 2): Syntheses, crystal structures, magnetic properties and DFT analyses
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Organic radical molecular solids based on [(TCNQ)n]â (n=1 or 2): Syntheses, crystal structures, magnetic properties and DFT analyses Organic radical molecular solids based on [(TCNQ)n]â (n=1 or 2): Syntheses, crystal structures, magnetic properties and DFT analyses](/preview/png/1517191.png)
چکیده انگلیسی
Four molecular solids consisting of the 7,7,8,8-tetracyanoquinodimethane (TCNQ) radical and benzylpyridinium or benzylquinolinium derivatives with molar ratios of 1:1 (1-3) and 2:1 (4) have been prepared and characterized. In the crystals of 1 and 3, TCNQâ monoanions and the corresponding cations form segregated stacks, which are regular in 1 but irregular in 3. Instead of segregated stacks, TCNQâ monoanions in 2 form isolated Ï-dimers. In the crystals of 4, two crystallographic independent TCNQ species possess almost equal fractional negative charge (ca. â0.5). Two types of TCNQ species form a tetrad, these tetrads make a TCNQ stack with the pattern â¦BAABâ¦BAAB⦠along the crystallographic a-b direction. The magnetisms for 1-4 can be simply explained by the formation of singlet spin state. A broken symmetry approach in a density functional theory framework at the ub3lyp/6-31 g level was used to calculate the magnetic exchange constants in 1-4. The results qualitatively demonstrate the observed magnetic properties.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 69, Issue 10, October 2008, Pages 2445-2452
Journal: Journal of Physics and Chemistry of Solids - Volume 69, Issue 10, October 2008, Pages 2445-2452
نویسندگان
You-Cun Chen, Peng-Fei Wang, Guang-Xiang Liu, Heng Xu, Xiao-Ming Ren, You Song, Zhao-Ping Ni,