کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5394891 | 1505650 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and Ï-Ï interactions
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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![عکس صفحه اول مقاله: Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and Ï-Ï interactions Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and Ï-Ï interactions](/preview/png/5394891.png)
چکیده انگلیسی
The interplay between two important noncovalent interactions involving aromatic rings is studied by means of ab initio calculations (RI-MP2/aug-cc-pVTZ//RI-MP2/aug-cc-pVDZ level of theory). We demonstrate that synergetic effects are present in complexes where hydrogen bonding interactions and Ï-Ï interactions coexist and that these effects are transmitted through the space to a third aromatic ring. The Ï-Ï interaction is influenced by the presence/absence of hydrogen bonding interactions that are established in a third Ï-system far from the stacking interaction. These synergetic effects have been studied using energetic and geometric criteria and the Bader's theory of “atoms in molecules”.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 975, Issues 1â3, 15 November 2011, Pages 106-110
Journal: Computational and Theoretical Chemistry - Volume 975, Issues 1â3, 15 November 2011, Pages 106-110
نویسندگان
Carolina Estarellas, Antonio Frontera, David Quiñonero, Pere M. Deyà ,