کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575179 | 1504342 | 2005 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hydrogen bonds in 1-indanone: Charge density analysis and simulation of the inelastic neutron scattering spectrum in solid phase
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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: Hydrogen bonds in 1-indanone: Charge density analysis and simulation of the inelastic neutron scattering spectrum in solid phase Hydrogen bonds in 1-indanone: Charge density analysis and simulation of the inelastic neutron scattering spectrum in solid phase](/preview/png/9575179.png)
چکیده انگلیسی
The influence of the intermolecular interactions on the vibrational dynamics of 1-indanone has been checked by simulating the INS spectrum from molecular and DFT periodic calculations, showing that, even in the case of weak hydrogen bonds, those modes associated with lower energy transfer are affected in the solid state. The electron charge distribution of solid 1-indanone has also been studied from a DFT periodic calculation. In order to obtain some insight into the intermolecular interactions Bader's atoms in molecules theory has been used. After a careful analysis of the topological properties of the calculated electron density, bond paths, critical points and other related properties, most of the C-Hâ¯Ï and C-Hâ¯O weak hydrogen bonds predicted in the experimental X-ray structure are confirmed. In addition some new Hâ¯H interactions were found. Furthermore, a natural bond orbital analysis was performed describing each hydrogen bond as donor-acceptor interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 317, Issues 2â3, 31 October 2005, Pages 159-170
Journal: Chemical Physics - Volume 317, Issues 2â3, 31 October 2005, Pages 159-170
نویسندگان
T. Peña Ruiz, A. Navarro, G.J. Kearley, M. Fernández Gómez,