کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417248 | 1506927 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the cooperativity of hydrogen bonds in (HNC)2â¯HF complexes
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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: Theoretical study on the cooperativity of hydrogen bonds in (HNC)2â¯HF complexes Theoretical study on the cooperativity of hydrogen bonds in (HNC)2â¯HF complexes](/preview/png/5417248.png)
چکیده انگلیسی
Ab initio calculations at the MP2(FC)/aug-cc-pVDZ level have been used to study the systems HNC-HNC-HNC, HF-HNC-HNC, HNC-HNC-HF and HF-HNC-HNC-HF. The binding distances, dipole moments, frequency shifts and interaction energies in these systems have been analyzed to study the cooperativity of hydrogen bond in the systems. The results indicate that the cooperativity of hydrogen bond is larger when a HF molecule acts as a proton donor in the system. This is reflected in the shorter Câ¯H distance, larger dipole moment, larger cooperative energy, greater shifts of the donor N-H bond and the acceptor N-C bond stretching frequencies, and larger cooperativity factor in HNC-HNC-HF system. We also compared the contribution of HF as the proton donor and acceptor to the cooperativity of hydrogen bond. The cooperative energy corresponds to 28.6% and 30.0% of the total interaction energy in HNC-HNC-HF and HF-HNC-HNC systems, respectively. It is found that the proton acceptor plays a little bigger contribution to the cooperativity of hydrogen bond. Many-body interaction analyses have also been performed for these systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 896, Issues 1â3, 28 February 2009, Pages 112-115
Journal: Journal of Molecular Structure: THEOCHEM - Volume 896, Issues 1â3, 28 February 2009, Pages 112-115
نویسندگان
Qingzhong Li, Zhenbo Liu, Jianbo Cheng, Wenzuo Li, Baoan Gong, Jiazhong Sun,