| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382647 | Chemical Physics Letters | 2013 | 9 Pages |
Abstract
⺠Core-excitation spectra of acetic-acid clusters are simulated by DFT calculations. ⺠Substituent R-effects of (R-COOH)2 on the intermolecular interactions are examined. ⺠A centrosymmetric dimer unit made of resonance-assisted hydrogen bonds (RAHBs). ⺠Ï-Electron delocalization cooperates with hydrogen-bonding interaction in RAHBs. ⺠Larger core-to-Ïâ band-shifts of clusters support the superiority of Ï-delocalization.
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Authors
K. Tabayashi, O. Takahashi, H. Namatame, M. Taniguchi,