کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375763 | 1504303 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The enhancement of X-Hâ¯Ï hydrogen bond by cooperativity effects - Ab initio and QTAIM calculations
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The enhancement of X-Hâ¯Ï hydrogen bond by cooperativity effects - Ab initio and QTAIM calculations The enhancement of X-Hâ¯Ï hydrogen bond by cooperativity effects - Ab initio and QTAIM calculations](/preview/png/5375763.png)
چکیده انگلیسی
The cooperativity effects for C2H2â¯(HF)n and C2H4â¯(HF)n (n = 1-4) complexes are analyzed using the results of MP2/6-311++G(d,p) calculations. It has been revealed that F-Hâ¯Ï and F-Hâ¯F hydrogen bonds exist for these complexes and those interactions are enhanced if the number of HF molecules increases. It is shown that cooperativity effect causes the shortening of Hâ¯F and Hâ¯Ï distances, simultaneously the electron density and its Laplacian at the corresponding bond critical point (BCP) increase. There is also the greater charge transfer corresponding to Ï(CC) â Ïâ(F-H), Ï(CC) â Ïâ(F-H) and n(F) â Ïâ(F-H) interactions. One notices the greater elongation of H-F bonds within complexes if the number of HF molecules increases. The various correlations were found between geometrical, energetic and topological parameters. There are unique bond paths of the complexes analyzed that connect the hydrogen attractors with the BCPs of CC and CC bonds of Lewis base sub-systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 355, Issues 2â3, 27 January 2009, Pages 169-176
Journal: Chemical Physics - Volume 355, Issues 2â3, 27 January 2009, Pages 169-176
نویسندگان
SÅawomir J. Grabowski, Jerzy Leszczynski,