کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5373286 | 1504214 | 2015 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the X-ray natural circular dichroism of some crystalline amino acids
ترجمه فارسی عنوان
مطالعه نظری اشعه ایکس طبیعی دی کروموزم دایره ای برخی از آمینو اسید های کریستالی
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
- Theoretical procedure of XNCD spectra was developed with DFT.
- XNCD spectra of alanine and serine were calculated.
- Cluster models representing the solid phase were also applied.
X-ray natural circular dichroism (XNCD) spectra of alanine and serine were calculated at the C, N, and O K-edges within the framework of density functional theory. Basis set and gauge dependence of d-alanine were examined as a test case. XNCD spectra of crystalline d-alanine and l-serine were obtained using cluster models of increasing size. The absolute intensities of the XNCD spectra were found to be reduced in the solid phase compared to the gas phase monomers, suggesting that a monomer model is not necessarily a good representation of the solid phase.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volumes 450â451, 1â15 April 2015, Pages 109-114
Journal: Chemical Physics - Volumes 450â451, 1â15 April 2015, Pages 109-114
نویسندگان
Osamu Takahashi, Mai Kimoto, Lars G.M. Pettersson,