Studies of the X-ray Absorption Spectra of Some Methylcyano Esters

Takahashi Osamu

Saito Ko

Mitani Masaki

Yoshida Hiroaki

Tahara Fumitaka

Sunami Tetsuji

Waki Keiichiro

Senba Yasunori

Hiraya Atsunari

Pettersson Lars G. M.

Journal of Electron Spectroscopy and Related Phenomena

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.

x-ray absorption spectra

density functional theory

methylcyano esters, core-excitation

site-selectivity

Chemistry [ 430 ]

eng

Elsevier

Copyright (c) 2004 Elsevier Ltd.

[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