کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395394 | 1505662 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Competition and cooperativity between hydrogen bond and halogen bond in HNCâ¯(HOBr)n and (HNC)nâ¯HOBr (n = 1 and 2) systems
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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: Competition and cooperativity between hydrogen bond and halogen bond in HNCâ¯(HOBr)n and (HNC)nâ¯HOBr (n = 1 and 2) systems Competition and cooperativity between hydrogen bond and halogen bond in HNCâ¯(HOBr)n and (HNC)nâ¯HOBr (n = 1 and 2) systems](/preview/png/5395394.png)
چکیده انگلیسی
A computational study of the complexes formed between HNC and HOBr has been undertaken at the MP2/aug-cc-pVTZ theoretical level. Eight dyads and fourteen triads formed through hydrogen bonding and halogen bonding were studied. It was found that the halogen bond is weaker than the hydrogen bond in HNC-HOBr dyad. The C atom in HNC is found to be a better electron donor than the O atom in HOBr. The cooperative effect is present between the hydrogen bond and halogen bond in the triads. The most stable triad corresponds to the complex combined with OHâ¯C and NHâ¯C hydrogen bonds. However, the largest cooperative effect occurs in the complex combined with NHâ¯O and OBrâ¯C interactions, in which the cooperative energy is about 23% of the total interaction energy. The cooperative effect is negative when HOBr acts as the proton and halogen donors simultaneously.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 417-421
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 417-421
نویسندگان
Bo Jing, Qingzhong Li, Ran Li, Baoan Gong, Zhenbo Liu, Wenzuo Li, Jianbo Cheng, Jiazhong Sun,