کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9585481 | 1392342 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Studies of the X-ray absorption spectra of some methylcyano esters
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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: Studies of the X-ray absorption spectra of some methylcyano esters Studies of the X-ray absorption spectra of some methylcyano esters](/preview/png/9585481.png)
چکیده انگلیسی
Density functional theory (DFT) has been applied to simulate core-excited photoabsorption spectra for some methylcyano esters within a transition potential (TP) framework. Our calculations for methylcyano formate at the N and O K-edges are consistent with previous experimental spectra. For methylcyano acetate the photoabsorption spectra at the N and O K-edges were reinvestigated experimentally. Contrary to the previous experiment, only one main peak was observed at the N K-edge and this peak was assigned to N(1s) âÏâ excitation. This result was supported by our theoretical calculations. The general trends in the X-ray absorption spectra and the site-specific bond scission of methylcyano esters at the N and O K-edges are also discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 142, Issue 2, February 2005, Pages 113-119
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 142, Issue 2, February 2005, Pages 113-119
نویسندگان
Osamu Takahashi, Ko Saito, Masaki Mitani, Hiroaki Yoshida, Fumitaka Tahara, Tetsuji Sunami, Keiichiro Waki, Yasunori Senba, Atsunari Hiraya, Lars G.M. Pettersson,