کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395236 | 1505659 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Does electron density in bond critical point reflect the formal charge distribution in H-bridges? The case of charge-assisted hydrogen bonds (CAHBs)
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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: Does electron density in bond critical point reflect the formal charge distribution in H-bridges? The case of charge-assisted hydrogen bonds (CAHBs) Does electron density in bond critical point reflect the formal charge distribution in H-bridges? The case of charge-assisted hydrogen bonds (CAHBs)](/preview/png/5395236.png)
چکیده انگلیسی
The charge-assisted hydrogen bond (CAHB) was investigated for a set of H-bridges of N-Hâ¯Cl type. The properties of these bonds, i.e. interaction energy and electron density measured in a specific point of the bond, were represented as functions of Hâ¯Cl distance. It appears that the energy of interaction is very strongly affected by formal charges, which may be explained by the presence of efficient interaction between formal ions. Surprisingly, the electron density measured in the H-bond critical point is totally independent of the formal charges. For the given Hâ¯Cl distance the ÏBCP value is the same, no matter whether neutral molecules or oppositely charged ions interact with each other.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 966, Issues 1â3, June 2011, Pages 113-119
Journal: Computational and Theoretical Chemistry - Volume 966, Issues 1â3, June 2011, Pages 113-119
نویسندگان
Barbara Bankiewicz, Marcin Palusiak,