کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591500 | 1507003 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the aromaticity of the bimetallic clusters X2M2 (X=Si, Ge, M=Al, Ga)
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Four neutral bimetallic clusters X2M2 (X=Si, Ge, M=Al, Ga) are investigated using density functional theory (DFT) and post-HF methods. The calculated results show that each of four X2M2 species has two energetically close stable isomers with rhombic structure (D2h symmetry) and trapezoidal structure (C2v symmetry) respectively. For the Ge2Al2 species the rhombic (D2h) isomer is the ground state, whereas for other three species Ge2Ga2, Si2Al2, and Si2Ga2, the trapezoidal (C2v) isomers are the ground states. The calculated magnetic susceptibility anisotropy (Ïanis) and nucleus-independent chemical shift (NICS) indicate that a strong diatropic ring current exists in the two heterocyclic planar isomers, suggesting they are highly aromatic. A detailed molecular orbital analysis further reveals that both heterocyclic isomers possess multiple aromaticity derived from one delocalized Ï MOs and two delocalized Ï MOs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 732, Issues 1â3, 1 November 2005, Pages 149-153
Journal: Journal of Molecular Structure: THEOCHEM - Volume 732, Issues 1â3, 1 November 2005, Pages 149-153
نویسندگان
Xian X. Chi, Xiang J. Chen, Zhen S. Yuan,