کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376287 | 1504318 | 2007 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
X-ray diffraction, DFT theoretical, and IR polarized spectroscopic studies of the crystal-like E-mesophase of 4â²-hexyloxy-isothiocyanatotolane (6OTOLT)
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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: X-ray diffraction, DFT theoretical, and IR polarized spectroscopic studies of the crystal-like E-mesophase of 4â²-hexyloxy-isothiocyanatotolane (6OTOLT) X-ray diffraction, DFT theoretical, and IR polarized spectroscopic studies of the crystal-like E-mesophase of 4â²-hexyloxy-isothiocyanatotolane (6OTOLT)](/preview/png/5376287.png)
چکیده انگلیسی
The dynamics of 6OTOLT molecules was analyzed based on IR absorption spectra and DFT calculations. Of particular interest was the mode ascribed to the νas(NCS) vibrations, the transition dipole moment of which is directed along the long axes of the molecules. Polarized IR spectra in the region of this mode allowed a characterization of the ordering of molecules in the analyzed phases. In a case of the smectic E phase, a random distribution of molecules aligned laterally in two-dimensional space between KRS-5 windows was found. The crystals of 6OTOLT were successfully grown and are characterized by an interesting Pc space group. The molecules are parallely arranged in layers and cross the adjoining ones underneath at an angle of 86.04°. The distance between the ring planes is 3.48 Ã
. The packing of molecules indicates a tendency to maintain short contacts between NCS groups and alkyl chains. The crystals grown do not correspond to the ordering of the smectic E phase and thus to the solid state obtained after cooling the smectic phase. Calculations of the interaction energy for three possible arrangements of dimeric species show a predominance of the core-to-core units. It was also shown that in this case an increase in νas(NCS) frequency should be expected, in good agreement with experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 340, Issues 1â3, 9 November 2007, Pages 227-236
Journal: Chemical Physics - Volume 340, Issues 1â3, 9 November 2007, Pages 227-236
نویسندگان
Paulina Majewska, Maria Rospenk, BogusÅawa Czarnik-Matusewicz, Andrzej Kochel, Lucjan Sobczyk, Roman DÄ
browski,