کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418875 | 1506961 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the aromaticity of dianions X32- (XÂ =Â Zn, Cd, Hg)
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
The equilibrium geometries, total electronic energies, and vibrational frequencies of the low-lying states of dianions X32- (XÂ =Â Zn, Cd, Hg), anions NaX3- (XÂ =Â Zn, Cd, Hg), and neutral clusters Na2X3 (XÂ =Â Zn, Cd, Hg) are investigated with three density functional theory (DFT) and correlated ab initio methods B3LYP, B3PW91, and CCSD(T). We find that the most stable regular triangular D3h structure for X32-, pyramidal C3v structure for NaX3- and bi-pyramidal C3v structure for Na2X3 can be held together by a single Ï-bond. In both pyramidal NaX3- and bi-pyramidal Na2X3 species, the basic structural unit is an unusual X32- trigonal planar cluster, which exhibits properties of aromaticity. The detailed molecular orbital analysis for these isomers further reveals that one highly delocalized Ï-type MO play an important role in rendering them pure Ï-aromaticity without Ï-framework.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 818, Issues 1â3, 30 September 2007, Pages 93-99
Journal: Journal of Molecular Structure: THEOCHEM - Volume 818, Issues 1â3, 30 September 2007, Pages 93-99
نویسندگان
Liu Yong, Xianxing Chi,