Studies of the X-ray Absorption Spectra of Some Methylcyano Esters
Journal of Electron Spectroscopy and Related Phenomena Volume 142 Issue 2
Page 113-119
published_at 2005-02
アクセス数 : 917 件
ダウンロード数 : 196 件
今月のアクセス数 : 6 件
今月のダウンロード数 : 5 件
この文献の参照には次のURLをご利用ください : https://ir.lib.hiroshima-u.ac.jp/00017090
| File | |
| Title ( eng ) |
Studies of the X-ray Absorption Spectra of Some Methylcyano Esters
|
| Creator |
Saito Ko
Mitani Masaki
Tahara Fumitaka
Sunami Tetsuji
Waki Keiichiro
Senba Yasunori
Pettersson Lars G. M.
|
| Source Title |
Journal of Electron Spectroscopy and Related Phenomena
|
| Volume | 142 |
| Issue | 2 |
| Start Page | 113 |
| End Page | 119 |
| Abstract |
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) →π* 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.
|
| Keywords |
x-ray absorption spectra
density functional theory
methylcyano esters, core-excitation
site-selectivity
|
| NDC |
Chemistry [ 430 ]
|
| Language |
eng
|
| Resource Type | journal article |
| Publisher |
Elsevier
|
| Date of Issued | 2005-02 |
| Rights |
Copyright (c) 2004 Elsevier Ltd.
|
| Publish Type | Author’s Original |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0368-2048
[DOI] 10.1016/j.elspec.2004.10.002
[NCID] AA00697082
[DOI] http://dx.doi.org/10.1016/j.elspec.2004.10.002
isVersionOf
|
