کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1409833 | 1501836 | 2010 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The molecular structure of 1,1-dichlorosilacyclopentane as obtained from gas-phase electron diffraction and ab initio calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
NBO scheme including second-order perturbation analysis has shown that the major orbital stabilizing interactions are between the chlorine lone pair (nÏ)Cl and the low-lying ÏSi-C2â and ÏSi-C5â antibonding orbitals. It was found that remote ÏSi-C â ÏC-Hâ interactions are stabilized by 4.4 kcal molâ1 and contribute to the stabilization of the C2 conformer in DCSCP. Deletion analysis was performed using various deletion algorithms like NOSTAR, NOVIC, NOGEM (see text). The stabilization energy for the C2 conformer resulting from the difference of the non-Lewis energy E(NL)C2 - E(NL)Cs was 7.1 kcal molâ1. Similar analyses using the same quantum mechanical procedures mentioned above have been conducted to study silacyclopentane (SCP), 1,1-difluorosilacyclopentane (DFSCP), and 1,1-dibromosilacyclopentane (DBSCP).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 978, Issues 1â3, 20 August 2010, Pages 48-60
Journal: Journal of Molecular Structure - Volume 978, Issues 1â3, 20 August 2010, Pages 48-60
نویسندگان
Marwan Dakkouri, Volker Typke,