کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417495 | 1506923 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A comparative effect of ring annelation on cation-benzene and anion-benzene
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A comparative effect of ring annelation on cation-benzene and anion-benzene A comparative effect of ring annelation on cation-benzene and anion-benzene](/preview/png/5417495.png)
چکیده انگلیسی
DFT/B3LYP calculations were carried out on several Ï-complexes formed by cations and anions with annelated benzene, respectively. The binding energies obtained with standard method were corrected by basis set superposition error (BSSE) and zero-point energy (ZPE) during the geometry optimization for all complexes at the same levels of theory, respectively. Some different aspects of the Ï-cation have been compared to those of Ï-anion, involving in binding energy changes in effect of ring annelation, the aromaticity of the ring upon complexation, Mulliken and NBO charge-transfer. The effect of BSSE correction during the optimization is very important in some Ï-anion complexes whether or not using diffuse functions in basis set, and results with at least one set of diffuse functions 6-31+G(d) basis set is a little better than results obtained by 6-31G(d, p) basis set for some Ï-anion especially for Fâ complexes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 900, Issues 1â3, 30 April 2009, Pages 103-109
Journal: Journal of Molecular Structure: THEOCHEM - Volume 900, Issues 1â3, 30 April 2009, Pages 103-109
نویسندگان
Xiao-Li Yuan, Hong Zhang, Fang-Jun Xie,