Department of Chemistry, University of Isfahan, 81746-7344 Isfahan, Iran.
Department of Chemistry, University of Isfahan, 81746-7344 Isfahan, Iran.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Mar 25;122:337-42. doi: 10.1016/j.saa.2013.11.034. Epub 2013 Nov 19.
The second-order approximate coupled-cluster (CC2) method was performed to investigate the excited state hydrogen-bonding properties of Glyoxal (C2H2O2, Gl) dimers. Since the strengthening and weakening of hydrogen bonds can be investigated by monitoring the vibrational absorption spectra of some hydrogen-bonded groups in different electronic states, the infrared spectra of the hydrogen-bonded Gl-Gl complexes in both of the ground state and the S1 electronically excited state are calculated using the MP2/CC2 methods respectively. We demonstrated that the intermolecular hydrogen bond C=O⋯H-C between two glyoxal molecules is significantly strengthened in the electronically excited S1 state upon photoexcitation of the hydrogen-bonded Gl-Gl complexes.
采用二阶近似耦合簇（CC2）方法研究了乙二醛（C2H2O2，Gl）二聚体的激发态氢键性质。由于通过监测不同电子态下一些氢键基团的振动吸收光谱可以研究氢键的增强和减弱，因此分别采用 MP2/CC2 方法计算了基态和 S1 电子激发态下 Gl-Gl 氢键复合物的红外光谱。实验表明，在 Gl-Gl 氢键复合物的光激发后，两个乙二醛分子之间的分子间氢键 C=O⋯H-C 在电子激发的 S1 态显著增强。
