Correction for the calculated XANES spectra of 1,4,7,10-alkyltetracenes considering the total electron yield (TEY) efficiency of sp < sup > 2 < /sup > - and sp < sup > 3 < /sup > -carbon atoms

Anal Sci. 2024 Mar 11. doi: 10.1007/s44211-024-00532-8. Online ahead of print.ABSTRACTThe calculated X-ray-absorption-near-edge-structure (XANES) spectra in the CK region of 1,4,7,10-alkyltetracenes, which are composed of both sp2-C atoms in the tetracene ring and sp3-C atoms in the alkyl-chains, can be corrected by considering the total electron yield (TEY) efficiency of sp3-C relative to sp2-C. In the correction, the previously measured TEY efficiency of k = 0.51 is applied to the calculated transition probabilities for sp3-C atoms. Then the calculated CK-XANES obtained from density functional theory (DFT) calculations can well reproduce the measured TEY-CK-XANES. Especially, the calculated π*/σ* peak intensity ratios are in good agreement with the measured ones. This suggests that a similar correction for the calculated XANES is necessary for compounds composed of multi-components with different TEY efficiencies.PMID:38468108 | DOI:10.1007/s44211-024-00532-8

Source: Anal Sci - March 12, 2024 Category: Chemistry Authors: Yasuji Muramatsu Source Type: research