کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376378 | 1389357 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on intermolecular interactions in BrF/HnX adducts
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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 intermolecular interactions in BrF/HnX adducts Theoretical study on intermolecular interactions in BrF/HnX adducts](/preview/png/5376378.png)
چکیده انگلیسی
Equilibrium geometries, interaction energies, and charge transfer for the intermolecular interactions between BrF and HnX (HF, H2O, and NH3) were studied at the MP2/6-311++G(3d,3p) level. The halogen-bonded geometry and hydrogen-bonded geometry are observed in these interactions. The calculated interaction energies show that the halogen-bonded structures are more stable than the corresponding hydrogen-bonded structures. To study the nature of the intermolecular interactions, symmetry-adapted perturbation theory (SAPT) calculations were carried out and the results indicate that the halogen bonding interactions are dominantly inductive energy in nature, while electrostatic energy governs the hydrogen bonding interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 338, Issue 1, 10 September 2007, Pages 69-74
Journal: Chemical Physics - Volume 338, Issue 1, 10 September 2007, Pages 69-74
نویسندگان
Junyong Wu, Jingchang Zhang, Zhaoxu Wang, Weiliang Cao,