کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1251312 | 970900 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab Initio Calculations on Halogen Bond Between N-Br and Electron-donating Groups
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ* to gain a deeper insight into the nature of the N-Br halogen bonding. For the small complexes, H3C-Brâ¦NH3 and H2N-Brâ¦NH3, the primary calculation has demonstrated that the N-Br in H2N-Brâ¦NH3 can form a much stronger halogen-bonding complex than the C-Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N > O > S; O(sp3) >0(sp2), which is adequate for the C-Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions Xâ3 with N-bromosuccinimide are markedly lower than that of the corresponding Xâ with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosuccinimide. AIM analyses further confirmed the above results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Research in Chinese Universities - Volume 23, Issue 3, May 2007, Pages 355-359
Journal: Chemical Research in Chinese Universities - Volume 23, Issue 3, May 2007, Pages 355-359
نویسندگان
WANG Yan-hua, CHEN Xue-song, ZOU Jian-wei, YU Qing-sen,